Raman Spectra of Bulk and Few-Layer GeSe From First-Principles Calculations

Raman spectra play a significant role in the study of polar materials. Herein, we report the influence of strain and interlayer shift on vibration responses in bulk and few-layer ferrovalley material GeSe in different polarization states (ferroelectric/FE and antiferroelectric/AFE) based on density...

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Main Authors:	Yi-Feng Zhao, Zhao Guan, Ni Zhong, Fang-Yu Yue, Ping-Hua Xiang, Chun-Gang Duan
Format:	Article
Language:	English
Published:	Frontiers Media S.A. 2021-09-01
Series:	Frontiers in Materials
Subjects:	GESE Raman spectra first-principales calculation ferroelectric antiferroelectric ferrovalley
Online Access:	https://www.frontiersin.org/articles/10.3389/fmats.2021.736057/full

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spelling	doaj-6c9c17922dac4c909e39e2a56d3e2ddc2021-09-10T04:55:36ZengFrontiers Media S.A.Frontiers in Materials2296-80162021-09-01810.3389/fmats.2021.736057736057Raman Spectra of Bulk and Few-Layer GeSe From First-Principles CalculationsYi-Feng Zhao0Zhao Guan1Ni Zhong2Ni Zhong3Fang-Yu Yue4Ping-Hua Xiang5Chun-Gang Duan6Chun-Gang Duan7Key Laboratory of Polar Materials and Devices (MOE) and Department of Electronics, East China Normal University, Shanghai, ChinaKey Laboratory of Polar Materials and Devices (MOE) and Department of Electronics, East China Normal University, Shanghai, ChinaKey Laboratory of Polar Materials and Devices (MOE) and Department of Electronics, East China Normal University, Shanghai, ChinaCollaborative Innovation Center of Extreme Optics, Shanxi University, Taiyuan, ChinaKey Laboratory of Polar Materials and Devices (MOE) and Department of Electronics, East China Normal University, Shanghai, ChinaKey Laboratory of Polar Materials and Devices (MOE) and Department of Electronics, East China Normal University, Shanghai, ChinaKey Laboratory of Polar Materials and Devices (MOE) and Department of Electronics, East China Normal University, Shanghai, ChinaCollaborative Innovation Center of Extreme Optics, Shanxi University, Taiyuan, ChinaRaman spectra play a significant role in the study of polar materials. Herein, we report the influence of strain and interlayer shift on vibration responses in bulk and few-layer ferrovalley material GeSe in different polarization states (ferroelectric/FE and antiferroelectric/AFE) based on density functional theory and density functional perturbation theory calculations. We find Ag1 mode shifts by about 10 cm−1 from monolayer to bilayer and trilayer due to the interlayer coupling. The Ag3 mode on behalf of FE mode is observed that is consistent with the experiments in bulk and few-layer GeSe. Meanwhile, in our calculations, with the transition between AFE and FE state in the bilayer and trilayer, the Raman frequency of Ag2 and Ag3 mode decrease obviously whereas that of Ag1 mode increases. Interestingly, the Raman peaks shifted a lot due to the strain effect. We expect these variations in the Raman spectroscopy can be employed to identify the status of GeSe films, e.g., the AFE or FE state, and the number of layers in experiments.https://www.frontiersin.org/articles/10.3389/fmats.2021.736057/fullGESERaman spectrafirst-principales calculationferroelectricantiferroelectricferrovalley
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Yi-Feng Zhao Zhao Guan Ni Zhong Ni Zhong Fang-Yu Yue Ping-Hua Xiang Chun-Gang Duan Chun-Gang Duan
spellingShingle	Yi-Feng Zhao Zhao Guan Ni Zhong Ni Zhong Fang-Yu Yue Ping-Hua Xiang Chun-Gang Duan Chun-Gang Duan Raman Spectra of Bulk and Few-Layer GeSe From First-Principles Calculations Frontiers in Materials GESE Raman spectra first-principales calculation ferroelectric antiferroelectric ferrovalley
author_facet	Yi-Feng Zhao Zhao Guan Ni Zhong Ni Zhong Fang-Yu Yue Ping-Hua Xiang Chun-Gang Duan Chun-Gang Duan
author_sort	Yi-Feng Zhao
title	Raman Spectra of Bulk and Few-Layer GeSe From First-Principles Calculations
title_short	Raman Spectra of Bulk and Few-Layer GeSe From First-Principles Calculations
title_full	Raman Spectra of Bulk and Few-Layer GeSe From First-Principles Calculations
title_fullStr	Raman Spectra of Bulk and Few-Layer GeSe From First-Principles Calculations
title_full_unstemmed	Raman Spectra of Bulk and Few-Layer GeSe From First-Principles Calculations
title_sort	raman spectra of bulk and few-layer gese from first-principles calculations
publisher	Frontiers Media S.A.
series	Frontiers in Materials
issn	2296-8016
publishDate	2021-09-01
description	Raman spectra play a significant role in the study of polar materials. Herein, we report the influence of strain and interlayer shift on vibration responses in bulk and few-layer ferrovalley material GeSe in different polarization states (ferroelectric/FE and antiferroelectric/AFE) based on density functional theory and density functional perturbation theory calculations. We find Ag1 mode shifts by about 10 cm−1 from monolayer to bilayer and trilayer due to the interlayer coupling. The Ag3 mode on behalf of FE mode is observed that is consistent with the experiments in bulk and few-layer GeSe. Meanwhile, in our calculations, with the transition between AFE and FE state in the bilayer and trilayer, the Raman frequency of Ag2 and Ag3 mode decrease obviously whereas that of Ag1 mode increases. Interestingly, the Raman peaks shifted a lot due to the strain effect. We expect these variations in the Raman spectroscopy can be employed to identify the status of GeSe films, e.g., the AFE or FE state, and the number of layers in experiments.
topic	GESE Raman spectra first-principales calculation ferroelectric antiferroelectric ferrovalley
url	https://www.frontiersin.org/articles/10.3389/fmats.2021.736057/full
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Raman Spectra of Bulk and Few-Layer GeSe From First-Principles Calculations

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