To more in depth understand the doping effects of oxygen on SiGe alloys, both the micro-structure and properties of O-doped SiGe （including： bulk, （001） surface, and （110） surface） are calculated by DPT ＋ U me...To more in depth understand the doping effects of oxygen on SiGe alloys, both the micro-structure and properties of O-doped SiGe （including： bulk, （001） surface, and （110） surface） are calculated by DPT ＋ U method in the present work. The calculated results are as follows. （i） The （110） surface is the main exposing surface of SiGe, in which O impurity prefers to occupy the surface vacancy sites. （ii） For O interstitial doping on SiGe （110） surface, the existences of energy states caused by 0 doping in the band gap not only enhance the infrared light absorption, but also improve the behaviors of photo-generated carriers. （iii） The finding about decreased surface work function of O-doped SiGe （110） surface can confirm previous experimental observations. （iv） In all cases, O doing mainly induces the electronic structures near the band gap to vary, but is not directly involved in these variations. Therefore, these findings in the present work not only can provide further explanation and analysis for the corresponding underlying mechanism for some of the experimental findings reported in the literature, but also conduce to the development of μc-SiGe-based solar ceils in the future.展开更多
In order to deepen the understanding of the relationship between fundamental properties （including： microstructure and composition） and photocatalytic performance, four bismuthate compounds, including： LiBiO3, NaB...In order to deepen the understanding of the relationship between fundamental properties （including： microstructure and composition） and photocatalytic performance, four bismuthate compounds, including： LiBiO3, NaBiO3, KBiO3, and AgBiO3, are regarded as research examples in the present work, because they have particular crystal structures and similar compositions. Using density functional theory calculations, their structural, electronic, and optical properties are inves- tigated and compared systematically. First of all, the calculated results of Crystal structures and optical properties are in agreement with available published experimental data. Based on the calculated results, it is found that the tunneled or layered micro-structural properties lead to the stronger interaction between bismuth and oxygen, and the weaker interaction between alkaline-earth metal and [BiO6] octahedron, resulting in the feature of multi-band gaps in the cases of LiBiO3, NaBiO3, and KBiO3. This conclusion is supported by the case of AgBiO3, in which the feature of multi-band gaps dis- appears, due to the stronger interaction between the noble metal and [BiO6] octahedron. These properties have significant advantages in the photocatalytic performance： absorbing low energy photons, rapidly transferring energy carriers. Fur- thermore, the features of electronic structures of bismuthate compounds are well reflected by the absorption spectra, which could be confirmed by experimental measurements in practice. Combined with the calculated results, it could be considered that the crystal structures and compositions of the photocatalyst determine the electronic structures and optical properties, and subsequently determine the corresponding photocatalytic performance. Thus, a novel Bi-based photocatalyst driven by visible-light could be designed by utilizing specific compositions to form favorable electronic structures or specific micro-structures to form a beneficial channel for energy carriers.展开更多
In order to construct p–n homojunction of Cu2O-based thin film solar cells that may increase its conversion efficiency, to synthesize n-type Cu2O with high conductivity is extremely crucial, and considered as a chall...In order to construct p–n homojunction of Cu2O-based thin film solar cells that may increase its conversion efficiency, to synthesize n-type Cu2O with high conductivity is extremely crucial, and considered as a challenge in the near future. The doping effects of halogen on electronic structure of Cu2O have been investigated by density function theory calculations in the present work. Halogen dopants form donor levels below the bottom of conduction band through gaining or losing electrons, suggesting that halogen doping could make Cu2O have n-type conductivity. The lattice distortion, the impurity formation energy, the position, and the band width of donor level of Cu2O1 xHx(H = F, Cl, Br, I) increase with the halogen atomic number. Based on the calculated results, chlorine doping is an effective n-type dopant for Cu2O, owing to the lower impurity formation energy and suitable donor level.展开更多
基金The project was supported by the National Natural Science Foundation of China(21473082)18th Yunnan Province Young Academic and Technical Leaders Reserve Talent Project(2015HB015)~~
基金Project supported by the Natural Science Foundation of Yunnan Province,China(Grant No.2015FB123)the 18th Yunnan Province Young Academic and Technical Leaders Reserve Talent Project,China(Grant No.2015HB015)the National Natural Science Foundation of China(Grant No.U1037604)
文摘To more in depth understand the doping effects of oxygen on SiGe alloys, both the micro-structure and properties of O-doped SiGe （including： bulk, （001） surface, and （110） surface） are calculated by DPT ＋ U method in the present work. The calculated results are as follows. （i） The （110） surface is the main exposing surface of SiGe, in which O impurity prefers to occupy the surface vacancy sites. （ii） For O interstitial doping on SiGe （110） surface, the existences of energy states caused by 0 doping in the band gap not only enhance the infrared light absorption, but also improve the behaviors of photo-generated carriers. （iii） The finding about decreased surface work function of O-doped SiGe （110） surface can confirm previous experimental observations. （iv） In all cases, O doing mainly induces the electronic structures near the band gap to vary, but is not directly involved in these variations. Therefore, these findings in the present work not only can provide further explanation and analysis for the corresponding underlying mechanism for some of the experimental findings reported in the literature, but also conduce to the development of μc-SiGe-based solar ceils in the future.
基金Project supported by the National Natural Science Foundation of China(Grant No.21473082)
文摘In order to deepen the understanding of the relationship between fundamental properties （including： microstructure and composition） and photocatalytic performance, four bismuthate compounds, including： LiBiO3, NaBiO3, KBiO3, and AgBiO3, are regarded as research examples in the present work, because they have particular crystal structures and similar compositions. Using density functional theory calculations, their structural, electronic, and optical properties are inves- tigated and compared systematically. First of all, the calculated results of Crystal structures and optical properties are in agreement with available published experimental data. Based on the calculated results, it is found that the tunneled or layered micro-structural properties lead to the stronger interaction between bismuth and oxygen, and the weaker interaction between alkaline-earth metal and [BiO6] octahedron, resulting in the feature of multi-band gaps in the cases of LiBiO3, NaBiO3, and KBiO3. This conclusion is supported by the case of AgBiO3, in which the feature of multi-band gaps dis- appears, due to the stronger interaction between the noble metal and [BiO6] octahedron. These properties have significant advantages in the photocatalytic performance： absorbing low energy photons, rapidly transferring energy carriers. Fur- thermore, the features of electronic structures of bismuthate compounds are well reflected by the absorption spectra, which could be confirmed by experimental measurements in practice. Combined with the calculated results, it could be considered that the crystal structures and compositions of the photocatalyst determine the electronic structures and optical properties, and subsequently determine the corresponding photocatalytic performance. Thus, a novel Bi-based photocatalyst driven by visible-light could be designed by utilizing specific compositions to form favorable electronic structures or specific micro-structures to form a beneficial channel for energy carriers.
基金Project supported by the National Natural Science Foundation of China （Grant No. 21263006）, the Science Research Foundation of Educational Commission of Yunnan Province, China （Grant No. 2012Y542）, and the Introduced Talents Foundation of Kunming University of Science and Technology, China.
文摘In order to construct p–n homojunction of Cu2O-based thin film solar cells that may increase its conversion efficiency, to synthesize n-type Cu2O with high conductivity is extremely crucial, and considered as a challenge in the near future. The doping effects of halogen on electronic structure of Cu2O have been investigated by density function theory calculations in the present work. Halogen dopants form donor levels below the bottom of conduction band through gaining or losing electrons, suggesting that halogen doping could make Cu2O have n-type conductivity. The lattice distortion, the impurity formation energy, the position, and the band width of donor level of Cu2O1 xHx(H = F, Cl, Br, I) increase with the halogen atomic number. Based on the calculated results, chlorine doping is an effective n-type dopant for Cu2O, owing to the lower impurity formation energy and suitable donor level.
