Exploring Exemplary Optoelectronic and Charge Transport Properties of KCuX(X=Se,Te)

Abstract We report the electronic structure, optical and charge transport properties of the unexplored ternary Zintl phases KCuX(X=Se,Te) from the first principles calculations employing the full-potential linearized augmented plane-wave (FLAPW) method with the Tran Blaha modified Becke-Johnson (TBm...

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Autores principales:	Atahar Parveen, G. Vaitheeswaran
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2018
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/f4c49e6dc9da4b69a9082317632f7434
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spelling	oai:doaj.org-article:f4c49e6dc9da4b69a9082317632f74342021-12-02T11:41:02ZExploring Exemplary Optoelectronic and Charge Transport Properties of KCuX(X=Se,Te)10.1038/s41598-018-31300-02045-2322https://doaj.org/article/f4c49e6dc9da4b69a9082317632f74342018-08-01T00:00:00Zhttps://doi.org/10.1038/s41598-018-31300-0https://doaj.org/toc/2045-2322Abstract We report the electronic structure, optical and charge transport properties of the unexplored ternary Zintl phases KCuX(X=Se,Te) from the first principles calculations employing the full-potential linearized augmented plane-wave (FLAPW) method with the Tran Blaha modified Becke-Johnson (TBmBJ) potential. It is demonstrated that the materials are direct band gap (1.13, 1.38 eV) semiconductors with covalent bonding between Cu and (Se/Te). The calculated low effective mass and high carrier mobility (over 105 cm 2/V.s) accentuate that KCuX have good carrier transport and the materials may have possible applications in solar cell absorbers and nanoelectronic devices. Absorption spectra indicates that the ternary crystals are UV-A light absorbers and could be useful in photovoltaic and photodetector applications. A study on the effect of pressure (till 5 GPa) is carried out in order to further explore the materials for their electronic band gaps and charge transport properties as they are proposed to be useful in future contemporary electronic devices. It is observed that pressure enhances the intrinsic carrier mobility and thermal stability of KCuX, indicating that the materials can withstand robust external conditions.Atahar ParveenG. VaitheeswaranNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 8, Iss 1, Pp 1-10 (2018)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Atahar Parveen G. Vaitheeswaran Exploring Exemplary Optoelectronic and Charge Transport Properties of KCuX(X=Se,Te)
description	Abstract We report the electronic structure, optical and charge transport properties of the unexplored ternary Zintl phases KCuX(X=Se,Te) from the first principles calculations employing the full-potential linearized augmented plane-wave (FLAPW) method with the Tran Blaha modified Becke-Johnson (TBmBJ) potential. It is demonstrated that the materials are direct band gap (1.13, 1.38 eV) semiconductors with covalent bonding between Cu and (Se/Te). The calculated low effective mass and high carrier mobility (over 105 cm 2/V.s) accentuate that KCuX have good carrier transport and the materials may have possible applications in solar cell absorbers and nanoelectronic devices. Absorption spectra indicates that the ternary crystals are UV-A light absorbers and could be useful in photovoltaic and photodetector applications. A study on the effect of pressure (till 5 GPa) is carried out in order to further explore the materials for their electronic band gaps and charge transport properties as they are proposed to be useful in future contemporary electronic devices. It is observed that pressure enhances the intrinsic carrier mobility and thermal stability of KCuX, indicating that the materials can withstand robust external conditions.
format	article
author	Atahar Parveen G. Vaitheeswaran
author_facet	Atahar Parveen G. Vaitheeswaran
author_sort	Atahar Parveen
title	Exploring Exemplary Optoelectronic and Charge Transport Properties of KCuX(X=Se,Te)
title_short	Exploring Exemplary Optoelectronic and Charge Transport Properties of KCuX(X=Se,Te)
title_full	Exploring Exemplary Optoelectronic and Charge Transport Properties of KCuX(X=Se,Te)
title_fullStr	Exploring Exemplary Optoelectronic and Charge Transport Properties of KCuX(X=Se,Te)
title_full_unstemmed	Exploring Exemplary Optoelectronic and Charge Transport Properties of KCuX(X=Se,Te)
title_sort	exploring exemplary optoelectronic and charge transport properties of kcux(x=se,te)
publisher	Nature Portfolio
publishDate	2018
url	https://doaj.org/article/f4c49e6dc9da4b69a9082317632f7434
work_keys_str_mv	AT ataharparveen exploringexemplaryoptoelectronicandchargetransportpropertiesofkcuxxsete AT gvaitheeswaran exploringexemplaryoptoelectronicandchargetransportpropertiesofkcuxxsete
_version_	1718395496563736576

Exploring Exemplary Optoelectronic and Charge Transport Properties of KCuX(X=Se,Te)

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