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First-principles Studies on Electronic Structures of Ga-doped ZnO and ZnS
Ping Li*,Sheng-hua Deng,Li Zhang,Yi-bao Li,Jiang-ying Yu,Dong Liu
Author NameAffiliationE-mail
Ping Li* Department of Mathematics and Physics, Anhui University of Architecture, Hefei 230022, China liping@aiai.edu.cn 
Sheng-hua Deng School of Physics and Nuclear Energy Engineering, Beihang University, Beijing 100191, China  
Li Zhang Department of Mathematics and Physics, Anhui University of Architecture, Hefei 230022, China  
Yi-bao Li Department of Mathematics and Physics, Anhui University of Architecture, Hefei 230022, China  
Jiang-ying Yu Department of Mathematics and Physics, Anhui University of Architecture, Hefei 230022, China  
Dong Liu Department of Mathematics and Physics, Anhui University of Architecture, Hefei 230022, China  
Abstract:
First-principles calculations have been performed to clarify the differences of the electronic structures of Ga-doped ZnO and ZnS. Results show the local density approximation and local density approximation+U calculations are in good qualitative agreement with each other. After doping, impurity states appear near the Fermi level in both ZnO and ZnS cases.When ZnO is doped, the impurity states are delocalized in the whole conduction band. On the contrary, when ZnS is doped, though the p state of Ga is also delocalized, the s state is localized near the Fermi level. Partial charge density distributions of the frontier orbital show the same information. After an exchange of the crystal structures of ZnO and ZnS,results remain unchanged. The localized Ga s state accounts for the bad electrical properties of Ga-doped ZnS.
Key words:  First-principles, ZnS, ZnO, Doping
FundProject:
镓掺杂氧化锌和硫化锌电子结构差异的第一性原理
李平*,邓胜华,张莉,李义宝,余江应,刘东
摘要:
运用第一性原理进行了相关计算研究Ga掺杂的ZnO和ZnS的电子结构的差异. 结果表明,LDA和LDA+U计算的结果在定性上是一致的. 掺杂Ga以后,ZnO和ZnS的费米能级处均出现杂质态. 掺杂中的ZnO,杂质态在导带是离域的. 掺杂后的ZnS,虽然p态比较离域,但其s态在费米能级处却是局域的. 前线轨道的电荷密度分布也给出了相同的信息. 交换ZnO和ZnS的晶格结构,结果不变. 局域化的Ga-s态是导致掺杂ZnS电学性能差的原因.
关键词:  第一性原理,氧化锌,硫化锌,掺杂
DOI:10.1088/1674-0068/23/05/527-532
分类号: