物理学报2012，Vol.61Issue(2)：383-392,10.
B在Hg_（0.75）Cd-（0.25）Te中掺杂效应的第一性原理研究
Doping effect of boron in Hg_（0.75）Cd_（0.25）Te：first-principles study
摘要
Abstract
Using the first-principles method based on the density functional theory,we study the doping effect of B impurity in HgCdTe （MCT）.We find that the most stable configuration of the impurity is at the B hexagonal interstitial position,rather than at the in-situ substitution.The electronic structures and the density of states of B hexagonal interstitial doped MCT are systematically investigated. Near neighbour（NN） and next-near-neighbor（NNN） atoms around the B impurity are obviously relaxed.The relaxation induces the breaking of NN Te-Hg covalent bond.Moreover,B hexagonal interstitial behaves as triple n-type dopant.The charged state analysis indicates that B_i~h（2Hg1Cd） with three positive charges is most stable and forms an effecient donor.However,as long as the Hg vacancy exists,complex impurity between Hg vacancy and B impurity can be easily formed,its binding energy reaches up to 0.96 eV.Such complex behaves as single n-type dopant.Considering radiation damage of B ion implantation,the complex is a main factor restricting the activation of B ion in MCT.关键词
碲镉汞（MCT）/B掺杂/第一性原理/形成能Key words
mercury cadmium telluride（MCT）/B doping/formation energy/first-principles study分类
数理科学引用本文复制引用
唐冬华,薛林,孙立忠,钟建新..B在Hg_（0.75）Cd-（0.25）Te中掺杂效应的第一性原理研究[J].物理学报,2012,61(2):383-392,10.基金项目
国家自然科学基金 （）
教育部博士点新教师基金 （）
湖南省高校创新平台开放基金（批准号：10K065）资助的课题~~ （）
