Electronic, Optical, and Vibrational Properties of an AgAlS2 Crystal in a High-Pressure Phase

Author:

Rudysh Myron Ya.1ORCID,Fedorchuk Anatolii O.2ORCID,Brik Mikhail G.34567,Grechenkov Jurij56ORCID,Bocharov Dmitry68ORCID,Piskunov Sergei6,Popov Anatoli I.6ORCID,Piasecki Michal1ORCID

Affiliation:

1. Department of Theoretical Physics, Jan Dlugosz University in Częstochowa, 13/15, Armii Krajowej Al., 42-200 Częstochowa, Poland

2. Department of Inorganic and Organic Chemistry, Lviv National University of Veterinary Medicine and Biotechnologies, Pekarska Str. 50, 79010 Lviv, Ukraine

3. School of Optoelectronic Engineering & CQUPT-BUL Innovation Institute, Chongqing University of Posts and Telecommunications, Chongqing 400065, China

4. Centre of Excellence for Photoconversion, Vinča Institute of Nuclear Sciences—National Institute of the Republic of Serbia, University of Belgrade, 11001 Belgrade, Serbia

5. Institute of Physics, University of Tartu, 50411 Tartu, Estonia

6. Institute of Solid State Physics, University of Latvia, Kengaraga 8, LV-1063 Riga, Latvia

7. Academy of Romanian Scientists, Ilfov Str. No. 3, 030167 Bucharest, Romania

8. Transport and Telecommunication Institute, LV-1019 Riga, Latvia

Abstract

The aim of this study is to comprehensively examine the structural composition and properties of the AgAlS2 crystal during its high-pressure phase. This analysis delves into the second coordination environment of the crystal structure and elucidates the distinct transformations it undergoes during the phase transition. The band energy structure was calculated, and the origin of electronic levels was clarified. It is shown that the crystal becomes non-stratified during the phase transition. This study also determined the values of the crystal’s carrier effective masses, underscoring its spatial anisotropy. It was found that the calculated optical functions are similar to the crystal in the chalcopyrite structure, and their differences are shown. Further, this study involved the calculation of the crystal’s phonon spectrum, revealing the spectrum’s transformation during the phase transition. The vibrational frequencies were also obtained, with a symmetrical classification of vibrational modes. Finally, this study derived the infrared and Raman spectra of the AgAlS2 crystal, thereby providing a comprehensive picture of the crystal during its high-pressure phase.

Funder

Ministry of Education and Science of Ukraine

Wroclaw Centre for Networking and Supercomputing

Program for the Foreign Experts

Chongqing University of Posts and Telecommunications

Ministry of Science, Technological Development, and Innovation of the Republic of Serbia

NCN

SHENG–2

Latvian Council of Science

European Union’s Horizon 2020 Framework Programme

Publisher

MDPI AG

Subject

General Materials Science

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