Modulation of optical absorption in m-Fe1−xRuxS2 and exploring stability in new m-RuS2

Abstract A first-principle computational method has been used to investigate the effects of Ru dopants on the electronic and optical absorption properties of marcasite FeS2. In addition, we have also revealed a new marcasite phase in RuS2, unlike most studied pyrite structures. The new phase has ful...

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Autores principales:	H. Joshi, M. Ram, N. Limbu, D. P. Rai, B. Thapa, K. Labar, A. Lareef, R. K. Thapa, A. Shankar
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/8e177cc9aac3459cab6500cdf59f7cca
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spelling	oai:doaj.org-article:8e177cc9aac3459cab6500cdf59f7cca2021-12-02T13:24:26ZModulation of optical absorption in m-Fe1−xRuxS2 and exploring stability in new m-RuS210.1038/s41598-021-86181-72045-2322https://doaj.org/article/8e177cc9aac3459cab6500cdf59f7cca2021-03-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-86181-7https://doaj.org/toc/2045-2322Abstract A first-principle computational method has been used to investigate the effects of Ru dopants on the electronic and optical absorption properties of marcasite FeS2. In addition, we have also revealed a new marcasite phase in RuS2, unlike most studied pyrite structures. The new phase has fulfilled all the necessary criteria of structural stability and its practical existence. The transition pressure of 8 GPa drives the structural change from pyrite to orthorhombic phase in RuS2. From the thermodynamical calculation, we have reported the stability of new-phase under various ranges of applied pressure and temperature. Further, from the results of phonon dispersion calculated at Zero Point Energy, pyrite structure exhibits ground state stability and the marcasite phase has all modes of frequencies positive. The newly proposed phase is a semiconductor with a band gap comparable to its pyrite counterpart but vary in optical absorption by around 106 cm−1. The various Ru doped structures have also shown similar optical absorption spectra in the same order of magnitude. We have used crystal field theory to explain high optical absorption which is due to the involvement of different electronic states in formation of electronic and optical band gaps. Lӧwdin charge analysis is used over the customarily Mulliken charges to predict 89% of covalence in the compound. Our results indicate the importance of new phase to enhance the efficiency of photovoltaic materials for practical applications.H. JoshiM. RamN. LimbuD. P. RaiB. ThapaK. LabarA. LareefR. K. ThapaA. ShankarNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-13 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q H. Joshi M. Ram N. Limbu D. P. Rai B. Thapa K. Labar A. Lareef R. K. Thapa A. Shankar Modulation of optical absorption in m-Fe1−xRuxS2 and exploring stability in new m-RuS2
description	Abstract A first-principle computational method has been used to investigate the effects of Ru dopants on the electronic and optical absorption properties of marcasite FeS2. In addition, we have also revealed a new marcasite phase in RuS2, unlike most studied pyrite structures. The new phase has fulfilled all the necessary criteria of structural stability and its practical existence. The transition pressure of 8 GPa drives the structural change from pyrite to orthorhombic phase in RuS2. From the thermodynamical calculation, we have reported the stability of new-phase under various ranges of applied pressure and temperature. Further, from the results of phonon dispersion calculated at Zero Point Energy, pyrite structure exhibits ground state stability and the marcasite phase has all modes of frequencies positive. The newly proposed phase is a semiconductor with a band gap comparable to its pyrite counterpart but vary in optical absorption by around 106 cm−1. The various Ru doped structures have also shown similar optical absorption spectra in the same order of magnitude. We have used crystal field theory to explain high optical absorption which is due to the involvement of different electronic states in formation of electronic and optical band gaps. Lӧwdin charge analysis is used over the customarily Mulliken charges to predict 89% of covalence in the compound. Our results indicate the importance of new phase to enhance the efficiency of photovoltaic materials for practical applications.
format	article
author	H. Joshi M. Ram N. Limbu D. P. Rai B. Thapa K. Labar A. Lareef R. K. Thapa A. Shankar
author_facet	H. Joshi M. Ram N. Limbu D. P. Rai B. Thapa K. Labar A. Lareef R. K. Thapa A. Shankar
author_sort	H. Joshi
title	Modulation of optical absorption in m-Fe1−xRuxS2 and exploring stability in new m-RuS2
title_short	Modulation of optical absorption in m-Fe1−xRuxS2 and exploring stability in new m-RuS2
title_full	Modulation of optical absorption in m-Fe1−xRuxS2 and exploring stability in new m-RuS2
title_fullStr	Modulation of optical absorption in m-Fe1−xRuxS2 and exploring stability in new m-RuS2
title_full_unstemmed	Modulation of optical absorption in m-Fe1−xRuxS2 and exploring stability in new m-RuS2
title_sort	modulation of optical absorption in m-fe1−xruxs2 and exploring stability in new m-rus2
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/8e177cc9aac3459cab6500cdf59f7cca
work_keys_str_mv	AT hjoshi modulationofopticalabsorptioninmfe1xruxs2andexploringstabilityinnewmrus2 AT mram modulationofopticalabsorptioninmfe1xruxs2andexploringstabilityinnewmrus2 AT nlimbu modulationofopticalabsorptioninmfe1xruxs2andexploringstabilityinnewmrus2 AT dprai modulationofopticalabsorptioninmfe1xruxs2andexploringstabilityinnewmrus2 AT bthapa modulationofopticalabsorptioninmfe1xruxs2andexploringstabilityinnewmrus2 AT klabar modulationofopticalabsorptioninmfe1xruxs2andexploringstabilityinnewmrus2 AT alareef modulationofopticalabsorptioninmfe1xruxs2andexploringstabilityinnewmrus2 AT rkthapa modulationofopticalabsorptioninmfe1xruxs2andexploringstabilityinnewmrus2 AT ashankar modulationofopticalabsorptioninmfe1xruxs2andexploringstabilityinnewmrus2
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Modulation of optical absorption in m-Fe1−xRuxS2 and exploring stability in new m-RuS2

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