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《Journal of Synthetic Crystals》 2013-01
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First-principles Calculation on Ni Doped ZnS

ZENG Dong1,FU Chun-lin1,3,CAI Wei1,GUO Qian1,TAN Ping1,ZHANG Chao-yang2(1.School of Metallurgical and Materials Engineering,Chongqing University of Science and Technology,Chongqing 401331,China; 2.Institute of Chemicals Materials,China Academy of Engineering Physics,Mianyang 621900,China; 3.State Key Laboratory of Electronic Thin Films and Intergrate Devices, University of Electronic Science and Technology of China,Chengdu 610054,China)  
The band structure,density of states and absorption curve of pure and Ni doped ZnS system were calculated by first principles with the pseudopotential plane-wave method based on the density functional theory(DFT).The band structure of pure ZnS shows that it's a direct band gap semiconductor.The density of states indicates that there are multiform chemical bonds and the ionic bond is stronger than the covalent one.The band gap of Ni doped ZnS gradually decreased as the doping ratio increasing,while the degeneracy of the band increases and it moves to low energy direction.Meanwhile,the energy level of impurity appears in the top of the valence band reminding that it's a p-type doping.There is no absorption peak at the infrared regime or visible light region in pure ZnS,and then it's an excellent infrared transmission material.After doped Ni,the wavelength of absorption light increases and absorption edge shifts to the infrared region obviously.Furthermore,a new absorption peak appears in the low energy side(green area).
【Fund】: 国家自然科学基金(51102288);; 重庆市自然基金重点项目(CSTC2011BA4027);; 电子薄膜与集成器件国家重点实验室开放基金(KFJJ201104);; 重庆市教委科学技术研究项目(KJ121408)
【CateGory Index】: O614.241
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