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《Materials Review》 2018-S1
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First Principle Study of Electronic Properties of Compensational Codoped ZnS

WANG Xiaowei;QIAO Shizhu;LI Shuqing;HU Huifang;Department of Science,Taiyuan Institute of Technology;College of Physics and Microelectronics Science,Hunan University;  
The lattice structure and electronic properties of pure,doped(Cu;Cl,Br,I)and codoped ZnS were calculated by first-principles ultra-soft pseudopotential approach of the plane wave.The calculated results show that the compensation codoping have smaller formation energy compared with doped ZnS and are beneficial for improving the catalytic efficiency of visible light.Meanwhile,p-d rejection effect between Cu 3 dstate and nonmetal impurities 3 p state on the top of valence band,which makes it move to higher energy side,the interaction between doped impurities move down conduction band to lower energy.Both of the effect result in the band gap narrowing,especially for CuZnBrS-ZnS,charge-compensated donor-acceptor pair,leads to an about 30%reduction of the energy gap,thus extending the absorption edge to visible light region.Moreover,the larger value of m*e/m*hin CuZnBrSZnS result in a lower recombination rate of the electron-hole pairs and efficient for light to current conversion in codoped ZnS.Therefore,the discussion of compensation codoping ZnS,pointed out the application prospect of design and synthesis codpoped ZnS in the field of photocatalysis.
【Fund】: 国家自然科学基金(11647034);; 院级重点科学基金(2015LZ03)
【CateGory Index】: O472
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