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层状AgInPS半导体晶体的结构、电子、振动和弹性性质——密度泛函理论方法

Structural, electronic, vibration and elastic properties of the layered AgInPS semiconducting crystal - DFT approach.

作者信息

Babuka T, Glukhov K, Vysochanskii Y, Makowska-Janusik M

机构信息

Institute of Physics, Faculty of Mathematics and Natural Science, Jan Dlugosz University in Czestochowa Al. Armii Krajowej 13/15 42200 Czestochowa Poland

Institute for Solid State Physics and Chemistry, Uzhgorod National University 54 Voloshyn St. 88000 Uzhgorod Ukraine.

出版信息

RSC Adv. 2018 Feb 13;8(13):6965-6977. doi: 10.1039/c7ra13519j. eCollection 2018 Feb 9.

DOI:10.1039/c7ra13519j
PMID:35540337
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9078364/
Abstract

Detailed first principles calculations of the structural, electronic and vibrational properties of the AgInPS crystal are reported. The energy band spectra of the mentioned material using DFT/GGA-D methodology with the PBE functional was calculated for the first time. Stability of the AgInPS crystals in contrast to Cu-containing representatives of M1M2PX materials family (M1, M2 - metal, X - chalcogen) has been explained in the framework of the second-order Jahn-Teller effect. The high covalence of the Ag-[PS] bonds and strong hybridization of the 4d- and 5s-orbitals of the Ag atoms are responsible for the stability of the considered crystal. The calculated vibrational properties were compared with the available experimental data derived from Raman scattering spectroscopy and their good agreement was demonstrated. The electronic and vibration properties within the framework of a group theory approach were studied. Also elastic properties of the AgInPS crystal were modeled and analyzed for the first time.

摘要

报道了对AgInPS晶体的结构、电子和振动性质进行的详细第一性原理计算。首次使用带有PBE泛函的DFT/GGA-D方法计算了上述材料的能带谱。在二阶 Jahn-Teller 效应的框架内解释了AgInPS晶体与M1M2PX材料家族（M1、M2为金属，X为硫属元素）中含铜代表物相比的稳定性。Ag-[PS]键的高共价性以及Ag原子4d和5s轨道的强杂化作用是所考虑晶体稳定性的原因。将计算得到的振动性质与从拉曼散射光谱获得的现有实验数据进行了比较，并证明了它们的良好一致性。研究了群论方法框架内的电子和振动性质。还首次对AgInPS晶体的弹性性质进行了建模和分析。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/635f/9078364/7d03b5754d83/c7ra13519j-f10.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/635f/9078364/a3d009b6a1e1/c7ra13519j-f1.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/635f/9078364/2542c5254b34/c7ra13519j-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/635f/9078364/86d9958541da/c7ra13519j-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/635f/9078364/29661e9d0270/c7ra13519j-f8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/635f/9078364/23549f833f34/c7ra13519j-f9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/635f/9078364/7d03b5754d83/c7ra13519j-f10.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/635f/9078364/a3d009b6a1e1/c7ra13519j-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/635f/9078364/685b8d0ef14c/c7ra13519j-f2.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/635f/9078364/3de6c0d51db0/c7ra13519j-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/635f/9078364/35e84aeb9fdb/c7ra13519j-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/635f/9078364/2542c5254b34/c7ra13519j-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/635f/9078364/86d9958541da/c7ra13519j-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/635f/9078364/29661e9d0270/c7ra13519j-f8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/635f/9078364/23549f833f34/c7ra13519j-f9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/635f/9078364/7d03b5754d83/c7ra13519j-f10.jpg

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