Abstract

The calculation of charge transition energy level (CTL) and defect formation energy are of significance to explore potential n-type or p-type doping in materials. Based on the first-principles method, this paper systematically studied the structural, magnetic, and defect properties of 12 kinds of dopants in the two-dimensional hexagonal gallium nitride (2D h-GaN) system. The results show that the most stable charge states (MSCSs) for n-type systems are 0 and 1+, and all the n-type substitutes act as shallow donors. The MSCSs of the p-type systems are 1−, 0 and 1+, and the acceptor ionization energy is distributed higher than the valence band maximum (VBM) from ~1.25 to 2.85 eV, acting as deep acceptors, which will capture electrons (holes) in n-(p-type) 2D h-GaN and affect the carrier conductivity. Thus, it is difficult to achieve p-type doping through a single defect in 2D h-GaN, and complex defects are necessary to achieve p-type doping experimentally.

Graphical abstract

中文翻译：

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二维氮化镓n型和p型掺杂的探索：基于第一原理的带电缺陷计算

摘要

电荷跃迁能级（CTL）和缺陷形成能的计算对于探索材料中潜在的n型或p型掺杂具有重要意义。基于第一性原理，本文系统地研究了二维六方氮化镓（2D h-GaN）系统中12种掺杂剂的结构，磁性和缺陷性质。结果表明，n型系统最稳定的电荷态（MSCS）为0和1+，所有n型替代物均充当浅供体。p型系统的MSCS为1-，0和1+，并且受体电离能的分布范围大于约1.25至2.85 eV的价带最大值（VBM），充当深受体，它将捕获电子（ n（（p型）2D h-GaN中的空穴）并影响载流子导电率。从而，

图形概要