施主受主共掺实现N型ZnS的第一性原理研究  

A First Principles Study of Donors-Acceptors Codoping Approach to Realize N-type ZnS Semiconductor

作　　者：邓博[1] 罗敏[1] 董会宁[1] 

机构地区：[1]重庆邮电大学数理学院应用物理研究所,重庆400065

出　　处：《电子质量》2012年第1期8-10,共3页Electronics Quality

基　　金：重庆市科委基金资助项目(2007BB4385)

摘　　要：基于密度泛函理论的第一性原理,利用施主受主共掺方案研究了低阻N型ZnS,通过计算得到2AlZn-NS的共掺形成能为-0.73eV,离化能为73meV,远小于单掺Al的情况。态密度分析表明,2AlZn-NS共掺后导带向低能方向移动并出现峰值,价带性质几乎不变,导带底的峰值主要由N-3s和Al-3s态贡献。因此,2AlZn-NS共掺可得到低阻N型ZnS。By employing a codoping method of acceptors and donors,we studied low-resistance n-type ZnS based on the first principles of the density function theory （DFT）.The calculated formation energies and ionization energies of 2Azn-Ns complex are -0.73eV and 73meV,respectively,which are much lower than that of the isolated AI impurity.The density of states showed that the conduction band of 2Alzn-Ns complex shifted to lower energy,while the properties of the valence band almost does not change.A sharp band below the conduction band exists,which is mainly contributed by the N 3s and AI 3s.So 2Alzn-Ns complex may realize low-resistance n-type ZnS.

关 键 词：ZNS 第一性原理 共掺 低阻N型半导体 

分 类 号：TN304.2[电子电信—物理电子学]