二维GeSe纳米片五族和七族原子掺杂的受主和施主杂质态

doi:10.19596/j.cnki.1001-246x.7961

摘要/Abstract

摘要： 采用第一性原理的计算方法研究GeSe纳米片结构掺杂V和VII族元素对其电子结构、形成能和跃迁能级的影响.结果表明：无论是掺杂V族还是VII族元素，体系的形成能均随杂质半径的增加而增加.V族元素掺杂体系的跃迁能级随杂质原子半径的增加而降低，而VII元素掺杂的体系却随杂质原子半径的增加而增加.其中，F、Cl、Br和I的掺杂为n型施主浅能级杂质，而N、P和As掺杂为p型受体深能级杂质.为相关的实验研究提供了理论参考.

关键词: GeSe单层, 杂质态, 第一性原理计算

Abstract: With first-principles calculations, we investigate characteristics of n-and p-type impurities by means of group V and VII atoms substituting selenide atoms in GeSe monolayer. It shows that formation energy increases with increasing impurity atomic size. For group V atom-doped GeSe monolayer systems, calculated transition levels indicate that F, Cl, Br or I dopant provides n-type deeper donor impurity states. However, for group VII atom-doped cases, N, P or As dopant provides n-type shallow acceptor impurity states. It provides theoretical reference for related experimental research.

Key words: GeSe monolayer, impurity states, first-principles calculations

中图分类号:

O471.5

熊宗刚, 杜娟, 张现周. 二维GeSe纳米片五族和七族原子掺杂的受主和施主杂质态[J]. 计算物理, 2019, 36(6): 733-741.

XIONG Zonggang, DU Juan, ZHANG Xianzhou. Acceptor and Donor Impurity States in Group V and VII Atom-doped Two-dimensional GeSe Monolayer[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2019, 36(6): 733-741.

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