The phase transition and optical properties of Cr2+-doped ZnSe under high pressure

The phase transition and optical properties of Cr2+-doped ZnSe under high pressure

The phase transition pressure, electronic structure, optical properties and stability for ZnSe and Cr2+:ZnSe with different doping concentrations were calculated by first-principles calculation based on density-functional theory. The phase transition pressure was calculated by enthalpy-pressure rela...

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Main Authors: Lijuan Deng, Guoying Feng, Shenyu Dai, Hong Zhang, Shougui Ning
Format: Article
Language:English
Published: Elsevier 2019-03-01
Series:Results in Physics
Online Access:http://www.sciencedirect.com/science/article/pii/S221137971832182X
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spelling doaj-77f785fe215f409fbf83c8f3a3d357442020-11-24T21:16:17ZengElsevierResults in Physics2211-37972019-03-0112776783The phase transition and optical properties of Cr2+-doped ZnSe under high pressureLijuan Deng0Guoying Feng1Shenyu Dai2Hong Zhang3Shougui Ning4Institute of Laser & Micro/Nano Engineering, College of Electronics & Information Engineering, Sichuan University, Chengdu, ChinaCorresponding authors.; Institute of Laser & Micro/Nano Engineering, College of Electronics & Information Engineering, Sichuan University, Chengdu, ChinaInstitute of Laser & Micro/Nano Engineering, College of Electronics & Information Engineering, Sichuan University, Chengdu, ChinaCorresponding authors.; Institute of Laser & Micro/Nano Engineering, College of Electronics & Information Engineering, Sichuan University, Chengdu, ChinaInstitute of Laser & Micro/Nano Engineering, College of Electronics & Information Engineering, Sichuan University, Chengdu, ChinaThe phase transition pressure, electronic structure, optical properties and stability for ZnSe and Cr2+:ZnSe with different doping concentrations were calculated by first-principles calculation based on density-functional theory. The phase transition pressure was calculated by enthalpy-pressure relation. The introduction of dopant (Cr2+) reduces the phase transition pressure, and the phase transition pressure decreases with the increase of doping concentration. The high pressure enhances the degeneracy of Cr-d orbitals. Under the high-pressure conditions, the absorption peak positions of Cr2+:ZnSe have obvious blue-shift. Meanwhile, the stability of structures for ZnSe and Cr2+:ZnSe were further confirmed by defect formation energy and elastic constants. Keywords: Phase transition pressure, Optical properties, Cr2+:ZnSe, First-principles calculationhttp://www.sciencedirect.com/science/article/pii/S221137971832182X
collection DOAJ
language English
format Article
sources DOAJ
author Lijuan Deng
Guoying Feng
Shenyu Dai
Hong Zhang
Shougui Ning
spellingShingle Lijuan Deng
Guoying Feng
Shenyu Dai
Hong Zhang
Shougui Ning
The phase transition and optical properties of Cr2+-doped ZnSe under high pressure
Results in Physics
author_facet Lijuan Deng
Guoying Feng
Shenyu Dai
Hong Zhang
Shougui Ning
author_sort Lijuan Deng
title The phase transition and optical properties of Cr2+-doped ZnSe under high pressure
title_short The phase transition and optical properties of Cr2+-doped ZnSe under high pressure
title_full The phase transition and optical properties of Cr2+-doped ZnSe under high pressure
title_fullStr The phase transition and optical properties of Cr2+-doped ZnSe under high pressure
title_full_unstemmed The phase transition and optical properties of Cr2+-doped ZnSe under high pressure
title_sort phase transition and optical properties of cr2+-doped znse under high pressure
publisher Elsevier
series Results in Physics
issn 2211-3797
publishDate 2019-03-01
description The phase transition pressure, electronic structure, optical properties and stability for ZnSe and Cr2+:ZnSe with different doping concentrations were calculated by first-principles calculation based on density-functional theory. The phase transition pressure was calculated by enthalpy-pressure relation. The introduction of dopant (Cr2+) reduces the phase transition pressure, and the phase transition pressure decreases with the increase of doping concentration. The high pressure enhances the degeneracy of Cr-d orbitals. Under the high-pressure conditions, the absorption peak positions of Cr2+:ZnSe have obvious blue-shift. Meanwhile, the stability of structures for ZnSe and Cr2+:ZnSe were further confirmed by defect formation energy and elastic constants. Keywords: Phase transition pressure, Optical properties, Cr2+:ZnSe, First-principles calculation
url http://www.sciencedirect.com/science/article/pii/S221137971832182X
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