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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.