In原子替位位置对新型正交GaN影响的第一性原理研究

人工晶体学报 ›› 2023, Vol. 52 ›› Issue (1): 89-97.

In原子替位位置对新型正交GaN影响的第一性原理研究

单恒升^1,2, 刘胜威¹, 李小亚³, 梅云俭¹, 徐超明¹, 马淑芳¹, 许并社^1,4

1.陕西科技大学材料原子·分子科学研究所,西安 710021;
2.西安电子科技大学,宽禁带半导体材料教育部重点实验室,西安 710071;
3.西北大学信息科学与技术学院,西安 710127;
4.太原理工大学,新材料界面科学与工程教育部重点实验室,太原 030024

收稿日期:2022-09-20 出版日期:2023-01-15 发布日期:2023-02-15
通信作者: 许并社,博士,教授。E-mail:xubingshe@sust.edu.cn
作者简介:单恒升(1984—),男,江苏省人,博士,讲师。E-mail:hsshan@sust.edu.cn
基金资助:
西安电子科技大学宽禁带半导体材料教育部重点实验室开放基金,710071(kdxkf2020-02);中国博士后科学基金(2019M663950XB);国家自然科学基金(21972103,61904120,61604104,51672185);陕西省自然科学基础研究计划(2021JM-384);陕西科技大学科研启动基金(2018BJ-36);山西浙大新材料与化工研究院研发项目(2021SX-AT001,2021SX-AT2002)

First-Principles Study on the Effect of In Atom Substitution Position on the Novel Orthorhombic GaN

SHAN Hengsheng^1,2, LIU Shengwei¹, LI Xiaoya³, MEI Yunjian¹, XU Chaoming¹, MA Shufang¹, XU Bingshe^1,4

1. Materials Institute of Atomic and Molecular Science, Shaanxi University of Science and Technology, Xian 710021, China;
2. Key Laboratory of Wide Band-gap Semiconductor Materials, Ministry of Education, Xidian University, 710071, China;
3. School of Information and Technology, Northwest University, Xian 710127, China;
4. Key Laboratory of Interface Science and Engineering in Advanced Materials of Ministry of Education, Taiyuan University of Technology, Taiyuan 030024, China

Received:2022-09-20 Online:2023-01-15 Published:2023-02-15

摘要/Abstract

摘要： 铟(In)原子替位位置对开发新型正交GaN的储氢材料具有重要意义。当前关于In原子替位位置对正交GaN材料的影响研究相对薄弱。本文基于第一性原理研究了不同In原子替位位置下InGaN材料的形成能、电子结构、弹性特性和力学稳定性。结果表明,通常情况下间隔三个原子的In原子替位位置的形成能最小且该体系最易形成。在相同的掺杂情况下,该结构的InGaN材料也具有较大的带隙宽度以及较小的弹性模量、体积模量、剪切模量与弹性模量,这意味着其抗压能力、抗剪切应力的能力较弱,韧性以及硬度较低。此外,声子谱计算结果表明,间隔三个原子的InGaN材料在环境压力下也具有良好的力学稳定性。本研究为正交GaN的新型储氢超材料的研究提供了理论依据。

关键词: 正交GaN, In掺杂, 形成能, 电子结构, 弹性和弹性各向异性, 第一性原理, 密度泛函理论, 储氢材料

Abstract: The substitution position of indium (In) atoms is significant for developing novel orthorhombic GaN hydrogen storage materials. Currently, research on the influence of In atom substitution position on the orthorhombic GaN is still relatively limited. In this paper, based on the first-principles, formation energy, electronic structure, elastic properties, and mechanical stability of InGaN materials with different In atom substitution positions were studied. The results show that the formation energy of In atom substitution position separated by three atoms is the smallest, and the structure is most easily formed. Under the same doping conditions, the InGaN materials with this structure also have larger band gap and smaller elastic modulus, bulk modulus, shear modulus, and elasticity modulus, which means that its compressive strength and shear stress are slightly weaker, and its toughness and hardness are lower. In addition, the calculation results of phonon spectrum show that the InGaN material with three atoms interval also has good mechanical stability under ambient pressure. This study provides a theoretical basis for studying new hydrogen storage metamaterials with orthorhombic GaN.

Key words: orthorhombic GaN, In doping, formation energy, electronic structure, elastic and elastic anisotropy, first-principle, density functional theory, hydrogen storage material

中图分类号:

O469

单恒升, 刘胜威, 李小亚, 梅云俭, 徐超明, 马淑芳, 许并社. In原子替位位置对新型正交GaN影响的第一性原理研究[J]. 人工晶体学报, 2023, 52(1): 89-97.

SHAN Hengsheng, LIU Shengwei, LI Xiaoya, MEI Yunjian, XU Chaoming, MA Shufang, XU Bingshe. First-Principles Study on the Effect of In Atom Substitution Position on the Novel Orthorhombic GaN[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2023, 52(1): 89-97.

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