B/Al掺杂ZnS电子结构的第一性原理研究  

First-principles studies on the electronic structures of ZnS doped by Boron and Aluminum

作　　者：刘果红[1] 

机构地区：[1]安徽建筑工业学院数理系,合肥230601

出　　处：《安徽建筑工业学院学报（自然科学版）》2011年第1期94-96,共3页Journal of Anhui Institute of Architecture(Natural Science)

摘　　要：用第一性原理的赝势方法,计算了B和Al掺杂ZnS的电子结构差异。根据计算,掺杂时B原子p态在导带底附近形成高度局域态,而Al原子p态则较为离域;B和Al原子的s态均具有较好的离域性。以上结果表明,从获得n型导电性的角度而言,Al掺杂优于B掺杂。Using a first-principles method,the electronic structures of ZnS doped by B and Al have been studied.According to our calculations,when B is doped into ZnS,its p state is localized near the Fermi-level.On the contrary,when Al is doped,its p state is delocalized.The s states of both B and Al are delocalized.The above results indicate that Al-doping is better than B-doping to obtain n-type ZnS.

关 键 词：第一性原理 硫化锌 掺杂 

分 类 号：G633.7[文化科学—教育学]