Owing to the merits of high energy density,as well as clean and sustainable properties,hydrogen has been deemed to be a prominent alternative energy to traditional fossil fuels.Electrocatalytic hydrogen evolution reac...Owing to the merits of high energy density,as well as clean and sustainable properties,hydrogen has been deemed to be a prominent alternative energy to traditional fossil fuels.Electrocatalytic hydrogen evolution reaction(HER)has been considered to be mostly promising for achieving green hydrogen production,and has been widely studied in acidic and alkaline solutions.In particular,HER in alkaline media has high potential to achieve large-scale hydrogen production because of the increased durability of electrode materials.However,for the currently most prominent catalyst Pt,its HER kinetics in an alkaline solution is generally 2e3 orders lower than that occurring in an acidic solution because of the low Hþconcentration in alkaline electrolytes.Fortunately,construction of heterostructured electrocatalysts has proved to be an efficient strategy for boosting alkaline HER kinetics because of their various structural merits.The synergistic effect is a unique characteristic of heterostructures,which means that one functional active site serves as a promoter for water dissociation and another one takes a charge of moderate hydrogen adsorption,thus synergistically improving HER performance.In addition,each building block of the heterostructures is tunable,providing moreflexibility and chances to construct optimal catalysts.Furthermore,due to the presence of Fermi energy difference between the two components at the interface,the electronic structure of each component could possibly be rationally modulated,thus much enhanced HER performance in alkaline electrolyte can be ach-ieved.With a deeper understanding of on nanoscience and rapid development of nanotechnology,more sophisticated alternative designing strategies have been explored for constructing high-performance heterostructured electro-catalysts.This review presents an outline of the latest development of heterostructured catalysts toward alkaline HER and the rational design principles for constructing interfacial heterostructures to accelerate alkaline HER kinetics.The basic reaction pathways of HER in alkaline media arefirst described,and then emerging efficient strategies to promote alkaline HER kinetics,including synergistic effect,strain effect,electronic interaction,phase engineering,and ar-chitecture engineering.Finally,current existing challenges and research opportunities that deserve further investi-gation are proposed for the consideration of novel heterostructures towards practical applications.展开更多
Two-dimensional(2D)transition metal dichalcogenides(TMDs)and their heterostructures(HSs)exhibit unique optical properties and show great promise for developing next-generation optoelectronics.However,the photo-lumines...Two-dimensional(2D)transition metal dichalcogenides(TMDs)and their heterostructures(HSs)exhibit unique optical properties and show great promise for developing next-generation optoelectronics.However,the photo-luminescence(PL)quantum yield of monolayer(1L)TMDs is still quite low at room temperature,which severely lim-its their practical applications.Here we report a PL enhancement effect of 1L WS_(2) at room temperature when con-structing it into 1L-WS_(2)/hBN/1L-MoS_(2) vertical HSs.The PL enhancement factors(EFs)can be up to 4.2.By using transient absorption(TA)spectroscopy,we demonstrate that the PL enhancement effect is due to energy transfer from 1L MoS_(2) to 1L WS_(2).The energy transfer process occurs on a picosecond timescale and lasts more than one hundred picoseconds which indicates a prominent contribution from exciton-exciton annihilation.Furthermore,the PL en-hancement effect of 1L WS_(2) can be observed in 2L-MoS_(2)/hBN/1L-WS_(2) and 3L-MoS_(2)/hBN/1L-WS_(2) HSs.Our study provides a comprehensive understanding of the energy transfer process in the PL enhancement of 2D TMDs and a fea-sible way to optimize the performance of TMD-based optoelectronic devices.展开更多
The sluggish kinetics of the sulfur redox reaction(SRR)and the shuttling effect of lithium polysulfides(LiPSs)both restrict the practical application of lithium-sulfur(Li-S)batteries.Heterostructures,with their pronou...The sluggish kinetics of the sulfur redox reaction(SRR)and the shuttling effect of lithium polysulfides(LiPSs)both restrict the practical application of lithium-sulfur(Li-S)batteries.Heterostructures,with their pronounced electroactivity and structural stability,showcase their potential as electrodes/functional separators for lithium-sulfur batteries.Herein,we proposed a bifunctional catalyst exhibiting strong adsorption and rapid catalytic conversion of LiPSs through in situ UV photocatalytic synthesis of Ti_(3)C_(2)@TiO_(2)heterostructure.The TiO_(2)nanoparticles act as the anchoring center for LiPSs,while the electrically conductive Ti_(3)C_(2)ensures the rapid diffusion of these LiPSs from TiO_(2)to the catalytically active Ti_(3)C_(2)layer across heterogeneous interfaces.The Li-S batteries with Ti_(3)C_(2)@TiO_(2)-40 min-PP separator delivered a high initial capacity of 1283 mA∙h/g,which decreased slightly to 691 mA∙h/g after 200 cycles at 1C.This work advances the understanding of the synergistic effect of polysulfide adsorbents and conductive agents in inhibiting shuttle effects,and offers a method for designing polysulfide barriers in lithium-sulfur batteries.展开更多
A catalyst of ferroelectric-BaTiO_(3)@photoelectric-TiO_(2) nanohybrids(BaTiO_(3)@TiO_(2))with enhanced photocatalytic activity was synthesized via a hydrolysis precipitation combined with a hydrothermal approach.Comp...A catalyst of ferroelectric-BaTiO_(3)@photoelectric-TiO_(2) nanohybrids(BaTiO_(3)@TiO_(2))with enhanced photocatalytic activity was synthesized via a hydrolysis precipitation combined with a hydrothermal approach.Compared to pure TiO_(2),pure BaTiO_(3) and BaTiO_(3)/TiO_(2) physical mixture,the heterostructured BaTiO_(3)@TiO_(2) exhibits significantly improved photocatalytic activity and cycling stability in decomposing Rhodamine B(RhB)and the degradation efficiency is 1.7 times higher than pure TiO_(2) and 7.2 times higher than pure BaTiO_(3).These results are mainly attributed to the synergy effect of photoelectric TiO_(2),ferroelectric-BaTiO_(3) and the rationally designed interfacial structure.The mesoporous microstructure of TiO_(2) is of a high specific area and enables excellent photocatalytic activity.The ferroelectric polarization induced built-in electric field in BaTiO_(3) nanoparticles,and the intimate interfacial interactions at the interface of BaTiO_(3) and TiO_(2) are effective in driving the separation and transport of photogenerated charge carriers.This strategy will stimulate the design of heterostructured photocatalysts with outstanding photocatalytic performance via interface engineering.展开更多
The need for bi-functional catalysts that facilit-ate both the oxygen reduction(ORR)and carbon dioxide re-duction(CO_(2)RR)reactions arises from their potential to help solve the critical problems of carbon neutrality...The need for bi-functional catalysts that facilit-ate both the oxygen reduction(ORR)and carbon dioxide re-duction(CO_(2)RR)reactions arises from their potential to help solve the critical problems of carbon neutrality and renew-able energy conversion.However,there are few reports on the development of bi-functional catalysts for zinc-air bat-tery-driven CO_(2)RR devices.We introduce a novel approach for synthesizing Fe_(2)N/Fe_(3)C species embedded in nitrogen-doped carbon nanofibers by electrospinning a solution of Hemin and polyacrylonitrile in N,N-dimethylformamide.The material has an exceptional catalytic performance,with a half-wave potential of 0.91 V versus RHE for the ORR and values of over 90%for both the selectivity and Faradaic efficiency for the CO_(2)RR.The high catalytic performances are attrib-uted to the strong coupling between the Fe_(3)C/Fe_(2)N heterostructure and the Fe-N-C sites in the nitrogen-doped carbon nan-ofibers.Notably,both Fe_(3)C and Fe_(2)N play distinct roles in both the ORR and CO_(2)RR.This investigation indicates a way for designing advanced carbon-based bi-functional catalysts for use in this field.展开更多
This study introduces a comprehensive theoretical framework for accurately calculating the electronic band-structure of strained long-wavelength InAs/GaSb type-Ⅱsuperlattices.Utilizing an eight-band k·p Hamilto⁃...This study introduces a comprehensive theoretical framework for accurately calculating the electronic band-structure of strained long-wavelength InAs/GaSb type-Ⅱsuperlattices.Utilizing an eight-band k·p Hamilto⁃nian in conjunction with a scattering matrix method,the model effectively incorporates quantum confinement,strain effects,and interface states.This robust and numerically stable approach achieves exceptional agreement with experimental data,offering a reliable tool for analyzing and engineering the band structure of complex multi⁃layer systems.展开更多
Crystalline@amorphous NiCo_(2)S_(4)@MoS_(2)(v-NCS@MS)nanostructures were designed and constructed via an ethylene glycol-induced strategy with hydrothermal synthesis and solvothermal method,which simultaneously realiz...Crystalline@amorphous NiCo_(2)S_(4)@MoS_(2)(v-NCS@MS)nanostructures were designed and constructed via an ethylene glycol-induced strategy with hydrothermal synthesis and solvothermal method,which simultaneously realized the defect regulation of crystal NiCo_(2)S_(4) in the core.Taking advantage of the flexible protection of an amor-phous shell and the high capacity of a conductive core with defects,the v-NCS@MS electrode exhibited high specif-ic capacity(1034 mAh·g^(-1) at 1 A·g^(-1))and outstanding rate capability.Moreover,a hybrid supercapacitor was assembled with v-NCS@MS as cathode and activated carbon(AC)as anode,which can achieve remarkably high specific energy of 111 Wh·kg^(-1) at a specific power of 219 W·kg^(-1) and outstanding capacity retention of 80.5%after 15000 cycling at different current densities.展开更多
The nitrate reduction reaction(NtRR)has been demonstrated to be a promising way for obtaining ammonia(NH_(3))by converting NO3-to NH3.Here we report the controlled synthesis of cobalt tetroxide/graphdiyne heterostruct...The nitrate reduction reaction(NtRR)has been demonstrated to be a promising way for obtaining ammonia(NH_(3))by converting NO3-to NH3.Here we report the controlled synthesis of cobalt tetroxide/graphdiyne heterostructured nanowires(Co_(3)O_(4)/GDY NWs)by a simple two-step process including the synthesis of Co_(3)O_(4)NWs and the following growth of GDY using hex-aethynylbenzene as the precursor at 110°C for 10 h.Detailed scanning electron microscopy,high resolution transmission electron microscopy,X-ray photoelectron spectroscopy,and Raman characterization confirmed the synthesis of a Co_(3)O_(4)/GDY heterointerface with the formation of sp-C-Co bonds at the interface and incomplete charge transfer between GDY and Co,which provide a con-tinuous supply of electrons for the catalytic reaction and ensure a rapid NtRR.Because of these advantages,Co_(3)O_(4)/GDY NWs had an excellent NtRR performance with a high NH3 yield rate(YNH3)of 0.78 mmol h^(-1)cm^(-2)and a Faraday efficiency(FE)of 92.45%at-1.05 V(vs.RHE).This work provides a general approach for synthesizing heterostructures that can drive high-performance ammo-nia production from wastewater under ambient conditions.展开更多
Zinc indium sulfide(ZnIn_(2)S_(4),ZIS),a novel photocatalyst with layered nanostructure,has drawn significant attention in the field of photocatalytic CO_(2) reduction in recent years due to various advantages,includi...Zinc indium sulfide(ZnIn_(2)S_(4),ZIS),a novel photocatalyst with layered nanostructure,has drawn significant attention in the field of photocatalytic CO_(2) reduction in recent years due to various advantages,including non-toxicity,structural stability,easy availability,and suitable band gap.We introduced the types of ZISbased nanomaterials and their action mechanism in photocatalytic CO_(2) reduction.Moreover,we put forward prospects in the future development directions of ZIS-based nanomaterials for photocatalytic CO_(2) reduction.展开更多
Zinc indium sulfide(ZnIn_(2)S_(4),ZIS),a novel photocatalyst with layered nanostructure,has drawn significant attention in the field of photocatalytic CO_(2)reduction in recent years due to various advantages,includin...Zinc indium sulfide(ZnIn_(2)S_(4),ZIS),a novel photocatalyst with layered nanostructure,has drawn significant attention in the field of photocatalytic CO_(2)reduction in recent years due to various advantages,including non-toxicity,structural stability,easy availability,and suitable band gap.We introduce the types of ZIS-based nanomaterials and their action mechanism in photocatalytic CO_(2)reduction.Moreover,we put forward prospects in the future development directions of ZIS-based nanomaterials for photocatalytic CO_(2)reduction.展开更多
Transition metal dichalcogenides are interesting candidates as photocatalysts for hydrogen evolution reaction.The MnPSe_(3)/WS_(2) heterostructure is hence studied here with first principles calculations by exploring ...Transition metal dichalcogenides are interesting candidates as photocatalysts for hydrogen evolution reaction.The MnPSe_(3)/WS_(2) heterostructure is hence studied here with first principles calculations by exploring its electronic properties under the application of an electric field.It is discovered that the band gap will decrease from the WS_(2) monolayer to the MnPSe_(3)/WS_(2) heterostructure with Perdew-Burke-Ernzerhof functional,while increase slightly when electron correlation is involved.The conduction band minimum of the heterostructure is determined by the MnPSe3 layer,while the valence band maximum is contributed by the WS_(2)layer.The band edges and band gap suggest that the heterostructure will have good photocatalytic properties for water splitting.Moreover,comparing to monolayer WS_(2),the light absorption in both the ultraviolet and visible regions will be enhanced.When an electric field is present,a linear relation is observed between the electric field and the band gap within specific range,which can thus modulate the photocatalytic performance of this heterostructure.展开更多
基金supported by the National Natural Science Foundation of China(No.22179098)。
文摘Owing to the merits of high energy density,as well as clean and sustainable properties,hydrogen has been deemed to be a prominent alternative energy to traditional fossil fuels.Electrocatalytic hydrogen evolution reaction(HER)has been considered to be mostly promising for achieving green hydrogen production,and has been widely studied in acidic and alkaline solutions.In particular,HER in alkaline media has high potential to achieve large-scale hydrogen production because of the increased durability of electrode materials.However,for the currently most prominent catalyst Pt,its HER kinetics in an alkaline solution is generally 2e3 orders lower than that occurring in an acidic solution because of the low Hþconcentration in alkaline electrolytes.Fortunately,construction of heterostructured electrocatalysts has proved to be an efficient strategy for boosting alkaline HER kinetics because of their various structural merits.The synergistic effect is a unique characteristic of heterostructures,which means that one functional active site serves as a promoter for water dissociation and another one takes a charge of moderate hydrogen adsorption,thus synergistically improving HER performance.In addition,each building block of the heterostructures is tunable,providing moreflexibility and chances to construct optimal catalysts.Furthermore,due to the presence of Fermi energy difference between the two components at the interface,the electronic structure of each component could possibly be rationally modulated,thus much enhanced HER performance in alkaline electrolyte can be ach-ieved.With a deeper understanding of on nanoscience and rapid development of nanotechnology,more sophisticated alternative designing strategies have been explored for constructing high-performance heterostructured electro-catalysts.This review presents an outline of the latest development of heterostructured catalysts toward alkaline HER and the rational design principles for constructing interfacial heterostructures to accelerate alkaline HER kinetics.The basic reaction pathways of HER in alkaline media arefirst described,and then emerging efficient strategies to promote alkaline HER kinetics,including synergistic effect,strain effect,electronic interaction,phase engineering,and ar-chitecture engineering.Finally,current existing challenges and research opportunities that deserve further investi-gation are proposed for the consideration of novel heterostructures towards practical applications.
文摘Two-dimensional(2D)transition metal dichalcogenides(TMDs)and their heterostructures(HSs)exhibit unique optical properties and show great promise for developing next-generation optoelectronics.However,the photo-luminescence(PL)quantum yield of monolayer(1L)TMDs is still quite low at room temperature,which severely lim-its their practical applications.Here we report a PL enhancement effect of 1L WS_(2) at room temperature when con-structing it into 1L-WS_(2)/hBN/1L-MoS_(2) vertical HSs.The PL enhancement factors(EFs)can be up to 4.2.By using transient absorption(TA)spectroscopy,we demonstrate that the PL enhancement effect is due to energy transfer from 1L MoS_(2) to 1L WS_(2).The energy transfer process occurs on a picosecond timescale and lasts more than one hundred picoseconds which indicates a prominent contribution from exciton-exciton annihilation.Furthermore,the PL en-hancement effect of 1L WS_(2) can be observed in 2L-MoS_(2)/hBN/1L-WS_(2) and 3L-MoS_(2)/hBN/1L-WS_(2) HSs.Our study provides a comprehensive understanding of the energy transfer process in the PL enhancement of 2D TMDs and a fea-sible way to optimize the performance of TMD-based optoelectronic devices.
基金Project(2023JJ10062)supported by the Hunan Province Funds for Distinguished Young Scientists,ChinaProject(2023RC3051)supported by the Science and Technology Innovation Program of Hunan Province of ChinaProject(kh2401026)supported by the Science and Technology Program of Changsha of China。
文摘The sluggish kinetics of the sulfur redox reaction(SRR)and the shuttling effect of lithium polysulfides(LiPSs)both restrict the practical application of lithium-sulfur(Li-S)batteries.Heterostructures,with their pronounced electroactivity and structural stability,showcase their potential as electrodes/functional separators for lithium-sulfur batteries.Herein,we proposed a bifunctional catalyst exhibiting strong adsorption and rapid catalytic conversion of LiPSs through in situ UV photocatalytic synthesis of Ti_(3)C_(2)@TiO_(2)heterostructure.The TiO_(2)nanoparticles act as the anchoring center for LiPSs,while the electrically conductive Ti_(3)C_(2)ensures the rapid diffusion of these LiPSs from TiO_(2)to the catalytically active Ti_(3)C_(2)layer across heterogeneous interfaces.The Li-S batteries with Ti_(3)C_(2)@TiO_(2)-40 min-PP separator delivered a high initial capacity of 1283 mA∙h/g,which decreased slightly to 691 mA∙h/g after 200 cycles at 1C.This work advances the understanding of the synergistic effect of polysulfide adsorbents and conductive agents in inhibiting shuttle effects,and offers a method for designing polysulfide barriers in lithium-sulfur batteries.
基金Project(cstc2020jcyj-msxm X0930) supported by the Natural Science Foundation of Chongqing,ChinaProject(KJQN201901522) supported by Technological Research Program of Chongqing Municipal Education Commission,ChinaProject(cx2020068) supported by the Venture&Innovation Support Program for Chongqing Overseas Returnees,China。
文摘A catalyst of ferroelectric-BaTiO_(3)@photoelectric-TiO_(2) nanohybrids(BaTiO_(3)@TiO_(2))with enhanced photocatalytic activity was synthesized via a hydrolysis precipitation combined with a hydrothermal approach.Compared to pure TiO_(2),pure BaTiO_(3) and BaTiO_(3)/TiO_(2) physical mixture,the heterostructured BaTiO_(3)@TiO_(2) exhibits significantly improved photocatalytic activity and cycling stability in decomposing Rhodamine B(RhB)and the degradation efficiency is 1.7 times higher than pure TiO_(2) and 7.2 times higher than pure BaTiO_(3).These results are mainly attributed to the synergy effect of photoelectric TiO_(2),ferroelectric-BaTiO_(3) and the rationally designed interfacial structure.The mesoporous microstructure of TiO_(2) is of a high specific area and enables excellent photocatalytic activity.The ferroelectric polarization induced built-in electric field in BaTiO_(3) nanoparticles,and the intimate interfacial interactions at the interface of BaTiO_(3) and TiO_(2) are effective in driving the separation and transport of photogenerated charge carriers.This strategy will stimulate the design of heterostructured photocatalysts with outstanding photocatalytic performance via interface engineering.
文摘The need for bi-functional catalysts that facilit-ate both the oxygen reduction(ORR)and carbon dioxide re-duction(CO_(2)RR)reactions arises from their potential to help solve the critical problems of carbon neutrality and renew-able energy conversion.However,there are few reports on the development of bi-functional catalysts for zinc-air bat-tery-driven CO_(2)RR devices.We introduce a novel approach for synthesizing Fe_(2)N/Fe_(3)C species embedded in nitrogen-doped carbon nanofibers by electrospinning a solution of Hemin and polyacrylonitrile in N,N-dimethylformamide.The material has an exceptional catalytic performance,with a half-wave potential of 0.91 V versus RHE for the ORR and values of over 90%for both the selectivity and Faradaic efficiency for the CO_(2)RR.The high catalytic performances are attrib-uted to the strong coupling between the Fe_(3)C/Fe_(2)N heterostructure and the Fe-N-C sites in the nitrogen-doped carbon nan-ofibers.Notably,both Fe_(3)C and Fe_(2)N play distinct roles in both the ORR and CO_(2)RR.This investigation indicates a way for designing advanced carbon-based bi-functional catalysts for use in this field.
文摘This study introduces a comprehensive theoretical framework for accurately calculating the electronic band-structure of strained long-wavelength InAs/GaSb type-Ⅱsuperlattices.Utilizing an eight-band k·p Hamilto⁃nian in conjunction with a scattering matrix method,the model effectively incorporates quantum confinement,strain effects,and interface states.This robust and numerically stable approach achieves exceptional agreement with experimental data,offering a reliable tool for analyzing and engineering the band structure of complex multi⁃layer systems.
文摘Crystalline@amorphous NiCo_(2)S_(4)@MoS_(2)(v-NCS@MS)nanostructures were designed and constructed via an ethylene glycol-induced strategy with hydrothermal synthesis and solvothermal method,which simultaneously realized the defect regulation of crystal NiCo_(2)S_(4) in the core.Taking advantage of the flexible protection of an amor-phous shell and the high capacity of a conductive core with defects,the v-NCS@MS electrode exhibited high specif-ic capacity(1034 mAh·g^(-1) at 1 A·g^(-1))and outstanding rate capability.Moreover,a hybrid supercapacitor was assembled with v-NCS@MS as cathode and activated carbon(AC)as anode,which can achieve remarkably high specific energy of 111 Wh·kg^(-1) at a specific power of 219 W·kg^(-1) and outstanding capacity retention of 80.5%after 15000 cycling at different current densities.
文摘The nitrate reduction reaction(NtRR)has been demonstrated to be a promising way for obtaining ammonia(NH_(3))by converting NO3-to NH3.Here we report the controlled synthesis of cobalt tetroxide/graphdiyne heterostructured nanowires(Co_(3)O_(4)/GDY NWs)by a simple two-step process including the synthesis of Co_(3)O_(4)NWs and the following growth of GDY using hex-aethynylbenzene as the precursor at 110°C for 10 h.Detailed scanning electron microscopy,high resolution transmission electron microscopy,X-ray photoelectron spectroscopy,and Raman characterization confirmed the synthesis of a Co_(3)O_(4)/GDY heterointerface with the formation of sp-C-Co bonds at the interface and incomplete charge transfer between GDY and Co,which provide a con-tinuous supply of electrons for the catalytic reaction and ensure a rapid NtRR.Because of these advantages,Co_(3)O_(4)/GDY NWs had an excellent NtRR performance with a high NH3 yield rate(YNH3)of 0.78 mmol h^(-1)cm^(-2)and a Faraday efficiency(FE)of 92.45%at-1.05 V(vs.RHE).This work provides a general approach for synthesizing heterostructures that can drive high-performance ammo-nia production from wastewater under ambient conditions.
文摘Zinc indium sulfide(ZnIn_(2)S_(4),ZIS),a novel photocatalyst with layered nanostructure,has drawn significant attention in the field of photocatalytic CO_(2) reduction in recent years due to various advantages,including non-toxicity,structural stability,easy availability,and suitable band gap.We introduced the types of ZISbased nanomaterials and their action mechanism in photocatalytic CO_(2) reduction.Moreover,we put forward prospects in the future development directions of ZIS-based nanomaterials for photocatalytic CO_(2) reduction.
文摘Zinc indium sulfide(ZnIn_(2)S_(4),ZIS),a novel photocatalyst with layered nanostructure,has drawn significant attention in the field of photocatalytic CO_(2)reduction in recent years due to various advantages,including non-toxicity,structural stability,easy availability,and suitable band gap.We introduce the types of ZIS-based nanomaterials and their action mechanism in photocatalytic CO_(2)reduction.Moreover,we put forward prospects in the future development directions of ZIS-based nanomaterials for photocatalytic CO_(2)reduction.
基金Project(2682019CX06)supported by the Fundamental Research Funds for the Central Universities,ChinaProject(2019KY23)supported by Research Start-up Fund from the Southwest Jiaotong University,China+2 种基金Projects(20ZDYF0236,20ZDYF0490)supported by the Key R&D Projects in the Field of High and new Technology of Sichuan,ChinaProject(52072311)supported by the National Natural Science Foundation of ChinaProject(2019JDJQ0009)supported by the Outstanding Young Scientific and Technical Talents in Sichuan Province,China。
文摘Transition metal dichalcogenides are interesting candidates as photocatalysts for hydrogen evolution reaction.The MnPSe_(3)/WS_(2) heterostructure is hence studied here with first principles calculations by exploring its electronic properties under the application of an electric field.It is discovered that the band gap will decrease from the WS_(2) monolayer to the MnPSe_(3)/WS_(2) heterostructure with Perdew-Burke-Ernzerhof functional,while increase slightly when electron correlation is involved.The conduction band minimum of the heterostructure is determined by the MnPSe3 layer,while the valence band maximum is contributed by the WS_(2)layer.The band edges and band gap suggest that the heterostructure will have good photocatalytic properties for water splitting.Moreover,comparing to monolayer WS_(2),the light absorption in both the ultraviolet and visible regions will be enhanced.When an electric field is present,a linear relation is observed between the electric field and the band gap within specific range,which can thus modulate the photocatalytic performance of this heterostructure.
