A DFT study on physical properties of III–V compounds (AlN, GaN, AlP, and GaP) in the P3121 phase

Author:

Zhang ZherenORCID,Chai Changchun,Song YanxingORCID,Kong Linchun,Yang Yintang

Abstract

Abstract In this work, four III-V compounds in the P3121 phase are proposed. Based on density functional theory (DFT), their structures, stability, and mechanical, anisotropic, electronic and optical properties were investigated in detail. P3121-AlN/GaN/AlP/GaP are all proven to have dynamic and mechanical stability based on their elastic constants and phonon spectra. The calculated Vickers hardness shows that P3121-AlN and P3121-GaN possess high hardness values of 18.7 GPa and 18.1 GPa, respectively. The anisotropic properties reveal that all these materials exhibit obvious elastic anisotropy. In the P3121 phase, AlN, GaN, and GaP are direct semiconductor materials, whereas AlP is an indirect semiconductor material, with calculated energy bandgaps of 4.51 eV (P3121-AlN), 2.36 eV (P3121-GaN), 1.84 eV (P3121-GaP), and 2.01 eV (P3121-AlP). In addition, P3121-AlP has high photoelectron absorption. The calculated energy bandgaps and mechanical and optical properties suggest that P3121-AlN/GaN/AlP/GaP may possess great potential to become high-performance materials in the electronics manufacturing industry.

Funder

National Natural Science Foundation of China

Publisher

IOP Publishing

Subject

Metals and Alloys,Polymers and Plastics,Surfaces, Coatings and Films,Biomaterials,Electronic, Optical and Magnetic Materials

Reference42 articles.

1. Large-band-gap SiC, III–V nitride, and II–VI ZnSe-based semiconductor device technologies;Morkoc;J. Appl. Phys.,1994

2. Superconductivity in carrier-doped silicon carbide;Muranaka;Sci. Technol. Adv. Mater.,2009

3. Hydrogen-terminated diamond electrodes. II;Zhang;Redox activity Physical Review E,2008

4. The optical and electronic properties of semiconducting diamond;Collins;Philosophical Transactions of the Royal Society of London. Series A: Physical and Engineering Sciences,1993

5. First-principles study on III-nitride polymorphs: AlN/GaN/InN in the Pmn21 phase;Zhang;Materials,2020

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3