Evolution of crystal structures in GeTe during phase transition

Abstract We investigated changes in the crystal structure of GeTe during its phase transition. Using density functional theory (DFT) calculations, four possible crystal structures were identified: R3m, P1, Cm, and Fm3m. Among these, P1 and Cm were examined here for the first time. By calculating the...

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Autores principales:	Kwangsik Jeong, Seungjong Park, Dambi Park, Min Ahn, Jeonghwa Han, Wonjun Yang, Hong-Sik Jeong, Mann-Ho Cho
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/5b7f637707cd457fbca02711a1645f98
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spelling	oai:doaj.org-article:5b7f637707cd457fbca02711a1645f982021-12-02T16:06:18ZEvolution of crystal structures in GeTe during phase transition10.1038/s41598-017-01154-z2045-2322https://doaj.org/article/5b7f637707cd457fbca02711a1645f982017-04-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-01154-zhttps://doaj.org/toc/2045-2322Abstract We investigated changes in the crystal structure of GeTe during its phase transition. Using density functional theory (DFT) calculations, four possible crystal structures were identified: R3m, P1, Cm, and Fm3m. Among these, P1 and Cm were examined here for the first time. By calculating the internal energy of the crystal volume change, we verified that P1, R3m, and Cm can coexist in crystalline GeTe. The X-ray diffraction spectra of annealed and laser-irradiated GeTe films revealed coexisting P1 or R3m and Cm. In addition, we confirmed that Cm transforms into P1 or R3m after laser irradiation. The presence of these new structures was revealed in the crystal Raman spectra. Many of the Raman peaks in the crystalized GeTe could be explained by the coexistence of various structures. By calculating the band gaps of these structures, we also found that a structural transformation induces a change in the crystal resistance, owing to differences in the band gaps of individual structures. The generation of new crystal structures suggests a facile phase change and instability during the structural transformation.Kwangsik JeongSeungjong ParkDambi ParkMin AhnJeonghwa HanWonjun YangHong-Sik JeongMann-Ho ChoNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-12 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Kwangsik Jeong Seungjong Park Dambi Park Min Ahn Jeonghwa Han Wonjun Yang Hong-Sik Jeong Mann-Ho Cho Evolution of crystal structures in GeTe during phase transition
description	Abstract We investigated changes in the crystal structure of GeTe during its phase transition. Using density functional theory (DFT) calculations, four possible crystal structures were identified: R3m, P1, Cm, and Fm3m. Among these, P1 and Cm were examined here for the first time. By calculating the internal energy of the crystal volume change, we verified that P1, R3m, and Cm can coexist in crystalline GeTe. The X-ray diffraction spectra of annealed and laser-irradiated GeTe films revealed coexisting P1 or R3m and Cm. In addition, we confirmed that Cm transforms into P1 or R3m after laser irradiation. The presence of these new structures was revealed in the crystal Raman spectra. Many of the Raman peaks in the crystalized GeTe could be explained by the coexistence of various structures. By calculating the band gaps of these structures, we also found that a structural transformation induces a change in the crystal resistance, owing to differences in the band gaps of individual structures. The generation of new crystal structures suggests a facile phase change and instability during the structural transformation.
format	article
author	Kwangsik Jeong Seungjong Park Dambi Park Min Ahn Jeonghwa Han Wonjun Yang Hong-Sik Jeong Mann-Ho Cho
author_facet	Kwangsik Jeong Seungjong Park Dambi Park Min Ahn Jeonghwa Han Wonjun Yang Hong-Sik Jeong Mann-Ho Cho
author_sort	Kwangsik Jeong
title	Evolution of crystal structures in GeTe during phase transition
title_short	Evolution of crystal structures in GeTe during phase transition
title_full	Evolution of crystal structures in GeTe during phase transition
title_fullStr	Evolution of crystal structures in GeTe during phase transition
title_full_unstemmed	Evolution of crystal structures in GeTe during phase transition
title_sort	evolution of crystal structures in gete during phase transition
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/5b7f637707cd457fbca02711a1645f98
work_keys_str_mv	AT kwangsikjeong evolutionofcrystalstructuresingeteduringphasetransition AT seungjongpark evolutionofcrystalstructuresingeteduringphasetransition AT dambipark evolutionofcrystalstructuresingeteduringphasetransition AT minahn evolutionofcrystalstructuresingeteduringphasetransition AT jeonghwahan evolutionofcrystalstructuresingeteduringphasetransition AT wonjunyang evolutionofcrystalstructuresingeteduringphasetransition AT hongsikjeong evolutionofcrystalstructuresingeteduringphasetransition AT mannhocho evolutionofcrystalstructuresingeteduringphasetransition
_version_	1718385024374407168

Evolution of crystal structures in GeTe during phase transition

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