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Electronic Structures and Optical Properties of CuSCN with Cu Vacancies
Wei Jin,Guo-Qing Yue,Fu-Shun Ke,Song Wu,Hai-Bin Zhao,Liang-Yao Chen,Song-You Wang,Yu Jia 한국물리학회 2012 THE JOURNAL OF THE KOREAN PHYSICAL SOCIETY Vol.60 No.8
Based on density functional theory (DFT) within the generalized gradient approximation (GGA) using the CASTEP code, we calculated the formation energy of a Cu vacancy, as well as the band structure and the optical properties of β-CuSCN with Cu vacancies. Removal a Cu atom from the 32-site and the 72-site supercell results in an enlargement of the band-gap and a slight relaxation in the lattice parameter. An accepter level above the valence band maximum is observed in the 32-site supercell with a Cu vacancy, which results in the onset of a small absorption pre-peak at 0.65 eV.
Electronic and optical properties of graphane, silicane, MoS2 homo-bilayers and hetero-bilayers
Jia-Qi Hu,Lin-Han Xu,Shun-Qing Wu,Zi-Zhong Zhu 한국물리학회 2019 Current Applied Physics Vol.19 No.11
The electronic and optical properties of graphane, silicane and MoS2 bilayers, as well as the graphane/MoS2 and silicane/MoS2 hetero-bilayers, are calculated by the first-principles method. The interlayer interactions of all the bilayer systems are shown to be mainly van der Waals. Both the graphane/MoS2 and silicane/MoS2 heterobilayers belong to the type-II heterostructure, which can be utilized in photo-voltaic devices due to the efficient spatial separation of electrons and holes. For optical properties, the distinctions for the imaginary parts of the dielectric function 2 ( ) between the monolayer and bilayer systems for both the graphane and silicane are more evident in electric vector E||z. However, the differences between 2 ( ) of the monolayer and bilayer MoS2 materials are more significant in E||x. Broader light absorption ranges of the hetero-bilayers are reached, which can also improve the charge separation of the electron-hole pairs.