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The electronic and optical properties of the sulvanite compounds: a many-body perturbation and time-dependent density functional theory study
Univ San Buenaventura Medellin, Grp Invest Modelamiento & Simulac Computac, Fac Ingn, Carrera 56C 51-110, Medellin, Colombia.;Univ Antioquia UdeA, Inst Fis, Calle 70 52-21, Medellin, Colombia..
ITM, Fac Ingn, Dept Elect, Calle 73 76A-354 Via Volador, Medellin, Colombia..
Univ Antioquia UdeA, Inst Fis, Calle 70 52-21, Medellin, Colombia..
Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
2018 (engelsk)Inngår i: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 30, nr 3, artikkel-id 035502Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

We have studied, by means of first-principles calculations, the electronic and optical properties of the sulvanite family: Cu3MX4 (M = V, Nb, Ta and X = S, Se), which, due to its broad range of gaps and chemical stability, have emerged as promising materials for technological applications such as photovoltaics and transparent conductivity. To address the reliability of those properties we have used semi-local and hybrid functionals (PBEsol, HSE06), many-body perturbation theory (G(0)W(0) approximation and Bethe-Salpeter equation), and time-dependent density functional theory (revised bootstrap kernel) to calculate the quasi-particle dispersion relation, band gaps, the imaginary part of the macroscopic dielectric function and the absorption coefficient. The calculated valence band maximum and the conduction band minimum are located at the R and X-points, respectively. The calculated gaps using PBEsol are between 0.81 and 1.88 eV, with HSE06 into 1.73 and 2.94 eV, whereas the G(0)W(0) values fall into the 1.91-3.19 eV range. The calculated dielectric functions and absorption coefficients show that all these compounds present continuous excitonic features when the Bethe-Salpeter equation is used. Contrarily, the revised bootstrap kernel is incapable of describing the excitonic spectra. The calculated optical spectra show that Cu3VS4 and Cu3MSe4 have good absorption in the visible, whereas Cu3NbS4 and Cu3TaS4 have it on the near ultraviolet.

sted, utgiver, år, opplag, sider
IOP PUBLISHING LTD , 2018. Vol. 30, nr 3, artikkel-id 035502
Emneord [en]
semiconductors, sulvanite, optical properties, GW, TDDFT, BSE, excitons
HSV kategori
Identifikatorer
URN: urn:nbn:se:uu:diva-338957DOI: 10.1088/1361-648X/aa9debISI: 000418114500001PubMedID: 29182517OAI: oai:DiVA.org:uu-338957DiVA, id: diva2:1175711
Forskningsfinansiär
Swedish Research CouncilSwedish Energy AgencyStandUpTilgjengelig fra: 2018-01-18 Laget: 2018-01-18 Sist oppdatert: 2018-01-18bibliografisk kontrollert

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