MgS的力学性质与p型缺陷的第一性原理计算

doi:10.16553/j.cnki.issn1000-985x.2025.0204

摘要/Abstract

摘要： 透明导电材料（TCMs）兼具高光学透明性和优良导电性能，是光电子显示、太阳能电池和低辐射节能窗等领域的重要功能材料。目前，n 型透明导电材料已实现产业化，但高性能p型透明导电材料的研究仍然面临瓶颈。MgS因具有宽禁带和高透过率被认为是潜在的p型透明导电材料候选。本文采用杂化泛函方法，对闪锌矿型MgS的力学性质进行系统研究，并结合缺陷计算探讨其p型导电机制。结果表明，计算得到的弹性常数满足Born稳定性准则，平均普格比率为3.08，显示出柔性特征和一定的各向异性。缺陷计算表明，在富S条件下，V_Mg作为浅受主，离化能ε（0/-）为0.158 eV，有利于实现空穴导电，在热平衡制备方法下，Na_Mg与Na_int之间存在明显的自补偿效应，这表明在制备p型缺陷Na_Mg时，应考虑采用非平衡制备方法，如分子束外延制备方案。

关键词: MgS; 力学性质; 本征缺陷; p型掺杂; 第一性原理; 密度泛函理论; 透明导电材料

Abstract: Transparent conducting materials （TCMs），which combine high optical transparency and good electrical conductivity，are essential in applications such as optoelectronic displays，solar cells，and low-emissivity windows. While n-type TCMs have been widely commercialized，the development of high-performance p-type TCMs remains challenging. MgS，with its wide band gap and high transmittance，has been identified as a promising candidate for p-type TCMs. In this work，the mechanical properties of zinc blende MgS were systematically investigated using hybrid functional method，and its p-type conduction mechanism is further explored through defect calculations. The calculated elastic constants satisfy the Born stability criteria，and the Pugh ratio of 3.08 indicates ductile behavior with a certain degree of anisotropy. Defect calculations reveal that under S-rich conditions，the V_Mg acts as a shallow acceptor with ionization energy ε（0/-）=0.158 eV，favoring hole conduction. Moreover，a pronounced self-compensation effect is observed between Na_Mg and Na_int under thermodynamic equilibrium，suggesting that non-equilibrium synthesis strategies，such as molecular beam epitaxy，should be considered for achieving stable p-type doping through Na_Mg defects.

Key words: MgS; mechanical property; intrinsic defect; p-type doping; first-principle; density functional theory; transparent conductive material

中图分类号:

O469

邹江, 谢泉. MgS的力学性质与p型缺陷的第一性原理计算[J]. 人工晶体学报, 2026, 55(2): 307-313.

ZOU Jiang, XIE Quan. First-Principles Calculation on Mechanical Properties and p-Type Defects of MgS[J]. Journal of Synthetic Crystals, 2026, 55(2): 307-313.

图/表 7

图1 闪锌矿型MgS晶胞结构（a）、声子谱（b）

Fig.1 Unit cell structure （a），phonon spectrum （b） of wurtzite-type MgS

图2 MgS能带图（a）、态密度图（b）

Fig.2 Band structure （a），density of states （b） of MgS

表1 基于Voigt、Reuss、Hill三种经典平均方法，确定MgS材料的弹性模量、剪切模量、泊松比、普格比率

Table 1 Elastic modulus，shear modulus，Poisson ratio，and Pugh ratio of MgS material determined based on three classical averaging methods：Voigt，Reuss，and Hill

Mechanical property	Voigt	Reuss	Hill
Elastic modulus/GPa	59.55	47.266	53.487
Shear modulus/GPa	22.30	17.261	19.782
Poisson ratio	0.340	0.369	0.352
Pugh ratio	2.700	3.488	3.044

图3 弹性模量（a）、剪切模量（b）、泊松比（c）在2D和3D中的函数可视化

Fig.3 Visualization of functions of elastic modulus （a），shear modulus （b），and Poisson ratio （c） in 2D and 3D

图4 富Mg条件下（a）和富S条件下（b）本征缺陷的形成能

Fig.4 Formation energies of intrinsic defects under Mg-rich conditions （a） and S-rich conditions （b）

图5 平衡生长条件下MgS中可能的Na掺杂源

Fig.5 Possible Na doping sources in MgS under balanced growth conditions

图6 富S条件下Na掺杂体系中缺陷的形成能

Fig.6 Formation energy of defects in Na-doped systems under S-rich conditions

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