Two-dimensional(2D)semiconductors isoelectronic to phosphorene have been drawing much attention recently due to their promising applications for next-generation(opt)electronics.This family of 2D materials contains mor...Two-dimensional(2D)semiconductors isoelectronic to phosphorene have been drawing much attention recently due to their promising applications for next-generation(opt)electronics.This family of 2D materials contains more than 400members,including(a)elemental group-V materials,(b)binary III–VII and IV–VI compounds,(c)ternary III–VI–VII and IV–V–VII compounds,making materials design with targeted functionality unprecedentedly rich and extremely challenging.To shed light on rational functionality design with this family of materials,we systemically explore their fundamental band gaps and alignments using hybrid density functional theory(DFT)in combination with machine learning.First,calculations are performed using both the Perdew–Burke–Ernzerhof exchange–correlation functional within the generalgradient-density approximation(GGA-PBE)and Heyd–Scuseria–Ernzerhof hybrid functional(HSE)as a reference.We find this family of materials share similar crystalline structures,but possess largely distributed band-gap values ranging approximately from 0 eV to 8 eV.Then,we apply machine learning methods,including linear regression(LR),random forest regression(RFR),and support vector machine regression(SVR),to build models for the prediction of electronic properties.Among these models,SVR is found to have the best performance,yielding the root mean square error(RMSE)less than 0.15 eV for the predicted band gaps,valence-band maximums(VBMs),and conduction-band minimums(CBMs)when both PBE results and elemental information are used as features.Thus,we demonstrate that the machine learning models are universally suitable for screening 2D isoelectronic systems with targeted functionality,and especially valuable for the design of alloys and heterogeneous systems.展开更多
YbMnBi2 is a recently discovered time-reversal-symmetry breaking type-Ⅱ Weyl semimetal.However, as a representation of the new category of topological matters, the scanning tunneling microcopy(STM) results on such im...YbMnBi2 is a recently discovered time-reversal-symmetry breaking type-Ⅱ Weyl semimetal.However, as a representation of the new category of topological matters, the scanning tunneling microcopy(STM) results on such important material are still absent.Here, we report the STM investigations on the morphology of vacuum cleaved single crystalline YbMnBi2 samples.A hill and valley type of topography is observed on the YbMnBi2 surface, which is consistent with the non-layer nature of its crystal structure.Analysis of STM images yields the information of the index of the vicinal surface.Our results here lay a playground of future atomic scale research on YbMnBi2.展开更多
Using ab initio density functional theory calculations, we explore the three most stable structural phases, namely, α,β, and cubic(c) phases, of two-dimensional(2D) antimonene, as well as its isoelectronic counterpa...Using ab initio density functional theory calculations, we explore the three most stable structural phases, namely, α,β, and cubic(c) phases, of two-dimensional(2D) antimonene, as well as its isoelectronic counterparts SnTe and InI. We find that the band gap increases monotonically from Sb to SnTe to InI along with an increase in ionicity, independent of the structural phases. The band gaps of this material family cover the entire visible-light energy spectrum, ranging from 0.26 eV to 3.37 eV, rendering them promising candidates for optoelectronic applications. Meanwhile, band-edge positions of these materials are explored and all three types of band alignments can be achieved through properly combining antimonene with its isoelectronic counterparts to form heterostructures. The richness in electronic properties for this isoelectronic material family sheds light on possibilities to tailor the fundamental band gap of antimonene via lateral alloying or forming vertical heterostructures.展开更多
Surface structures and properties of Sn islands grown on superconducting substrate 2H-NbSe2（0001）are studied using low temperature scanning tunneling microscopy or spectroscopy.The pure face-centered cubic（fee）str...Surface structures and properties of Sn islands grown on superconducting substrate 2H-NbSe2（0001）are studied using low temperature scanning tunneling microscopy or spectroscopy.The pure face-centered cubic（fee）structure of Sn surface is obtained.Superconductivity is also detected on the fcc-Sn（111）surface,and the size of superconducting gap on the Sn surface is nearly the same as that on the superconducting substrate.Furthermore,phase transition occurs from fcc-Sn（111）toβ-Sn（001）by keeping the sample at room temperature for a certain time.Due to the strain relaxation on theβ-Sn islands,both the in-plane unit cell and out-of-plane structures distort,and the height of surface atoms varies periodically to form a universal ripple structure.展开更多
Hg Te(111)surface is comprehensively studied by scanning tunneling microscopy/spectroscopy(STS).In addition to th√e prim√itive(1×1)√hexagonal lattice,six reconstructed surface structures are observed:(2×2...Hg Te(111)surface is comprehensively studied by scanning tunneling microscopy/spectroscopy(STS).In addition to th√e prim√itive(1×1)√hexagonal lattice,six reconstructed surface structures are observed:(2×2),2×1,4×1,3×(1/2)3,2(1/2)2×2 and(1/2)11×2.The(2×2)reconstructed lattice maintains the primitive hexagonal symmetry,whi√le the lattices of the other five reconstructions are rectangular.Moreover,the topographic features of the3×(1/2)3 reconstruction are bias dependent,indicating that they have both topographic and electronic origins.The STSs obtained at different reconstructed surfaces show a universal dip feature with size~100 mV,which may be attributed to the surface distortion.Our results reveal the atomic structure and complex reconstructions of the cleaved Hg Te(111)surfaces,which paves the way to understand the rich properties of Hg Te crystal.展开更多
基金Project supported by the National Key R&D Program of China(Grant No.2017YFA0206301)。
文摘Two-dimensional(2D)semiconductors isoelectronic to phosphorene have been drawing much attention recently due to their promising applications for next-generation(opt)electronics.This family of 2D materials contains more than 400members,including(a)elemental group-V materials,(b)binary III–VII and IV–VI compounds,(c)ternary III–VI–VII and IV–V–VII compounds,making materials design with targeted functionality unprecedentedly rich and extremely challenging.To shed light on rational functionality design with this family of materials,we systemically explore their fundamental band gaps and alignments using hybrid density functional theory(DFT)in combination with machine learning.First,calculations are performed using both the Perdew–Burke–Ernzerhof exchange–correlation functional within the generalgradient-density approximation(GGA-PBE)and Heyd–Scuseria–Ernzerhof hybrid functional(HSE)as a reference.We find this family of materials share similar crystalline structures,but possess largely distributed band-gap values ranging approximately from 0 eV to 8 eV.Then,we apply machine learning methods,including linear regression(LR),random forest regression(RFR),and support vector machine regression(SVR),to build models for the prediction of electronic properties.Among these models,SVR is found to have the best performance,yielding the root mean square error(RMSE)less than 0.15 eV for the predicted band gaps,valence-band maximums(VBMs),and conduction-band minimums(CBMs)when both PBE results and elemental information are used as features.Thus,we demonstrate that the machine learning models are universally suitable for screening 2D isoelectronic systems with targeted functionality,and especially valuable for the design of alloys and heterogeneous systems.
基金Project supported by the “Shuguang Program” from Shanghai Education Development Foundation and Shanghai Municipal Education Commission,Ministry of Science and Technology of China(Grant Nos.2016YFA0301003 and 2016YFA0300403)the National Natural Science Foundation of China(Grant Nos.11521404,11634009,11874256,11574202,11874258,11790313,11674226,U1632102,11674222,and 11861161003)the Strategic Priority Research Program of Chinese Academy of Sciences(Grant No.XDB28000000)
文摘YbMnBi2 is a recently discovered time-reversal-symmetry breaking type-Ⅱ Weyl semimetal.However, as a representation of the new category of topological matters, the scanning tunneling microcopy(STM) results on such important material are still absent.Here, we report the STM investigations on the morphology of vacuum cleaved single crystalline YbMnBi2 samples.A hill and valley type of topography is observed on the YbMnBi2 surface, which is consistent with the non-layer nature of its crystal structure.Analysis of STM images yields the information of the index of the vicinal surface.Our results here lay a playground of future atomic scale research on YbMnBi2.
基金Project supported by the National Natural Science Foundation of China(Grant No.51702146)the College Students’Innovation and Entrepreneurship Projects,China(Grant No.201710148000072)Liaoning Province Doctor Startup Fund,China(Grant No.201601325)。
文摘Using ab initio density functional theory calculations, we explore the three most stable structural phases, namely, α,β, and cubic(c) phases, of two-dimensional(2D) antimonene, as well as its isoelectronic counterparts SnTe and InI. We find that the band gap increases monotonically from Sb to SnTe to InI along with an increase in ionicity, independent of the structural phases. The band gaps of this material family cover the entire visible-light energy spectrum, ranging from 0.26 eV to 3.37 eV, rendering them promising candidates for optoelectronic applications. Meanwhile, band-edge positions of these materials are explored and all three types of band alignments can be achieved through properly combining antimonene with its isoelectronic counterparts to form heterostructures. The richness in electronic properties for this isoelectronic material family sheds light on possibilities to tailor the fundamental band gap of antimonene via lateral alloying or forming vertical heterostructures.
基金Supported by the National Key Research and Development Program of China under Grant Nos 2016YFA0301003 and 2016YFA0300403the National Natural Science Foundation of China under Grant Nos 11521404,11634009,U1632102,11504230,11674222,11574202,11674226,11574201 and U1632272
文摘Surface structures and properties of Sn islands grown on superconducting substrate 2H-NbSe2（0001）are studied using low temperature scanning tunneling microscopy or spectroscopy.The pure face-centered cubic（fee）structure of Sn surface is obtained.Superconductivity is also detected on the fcc-Sn（111）surface,and the size of superconducting gap on the Sn surface is nearly the same as that on the superconducting substrate.Furthermore,phase transition occurs from fcc-Sn（111）toβ-Sn（001）by keeping the sample at room temperature for a certain time.Due to the strain relaxation on theβ-Sn islands,both the in-plane unit cell and out-of-plane structures distort,and the height of surface atoms varies periodically to form a universal ripple structure.
基金Supported by the National Key Research and Development Program of China under Grant Nos 2016YFA0301003 and 2016YFA0300403the National Natural Science Foundation of China under Grant Nos 11521404,11634009,U1632102,11504230,11674222,11574202,11674226,11574201 and U1632272
文摘Hg Te(111)surface is comprehensively studied by scanning tunneling microscopy/spectroscopy(STS).In addition to th√e prim√itive(1×1)√hexagonal lattice,six reconstructed surface structures are observed:(2×2),2×1,4×1,3×(1/2)3,2(1/2)2×2 and(1/2)11×2.The(2×2)reconstructed lattice maintains the primitive hexagonal symmetry,whi√le the lattices of the other five reconstructions are rectangular.Moreover,the topographic features of the3×(1/2)3 reconstruction are bias dependent,indicating that they have both topographic and electronic origins.The STSs obtained at different reconstructed surfaces show a universal dip feature with size~100 mV,which may be attributed to the surface distortion.Our results reveal the atomic structure and complex reconstructions of the cleaved Hg Te(111)surfaces,which paves the way to understand the rich properties of Hg Te crystal.
