The electronic and optical properties of the sulvanite compounds: a many-body perturbation and time-dependent density functional theory study

Espinosa-Garcia, W. F.La Universidad de San Buenaventura, COL ;The University of Antioquia, COL,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. (author)

The electronic and optical properties of the sulvanite compounds : a many-body perturbation and time-dependent density functional theory study

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.

Perez-Walton, S.ITM, Fac Ingn, COL,ITM, Fac Ingn, Dept Elect, Calle 73 76A-354 Via Volador, Medellin, Colombia. (author)
Osorio-Guillen, J. M.The University of Antioquia, COL,Univ Antioquia UdeA, Inst Fis, Calle 70 52-21, Medellin, Colombia. (author)
Araujo, Carlos MoysesUppsala universitet,Materialteori,Uppsala universitet, Materialteori(Swepub:uu)camar637 (author)
La Universidad de San Buenaventura, COL ;The University of Antioquia, COLUniv 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. (creator_code:org_t)

By the author/editor: Espinosa-Garcia, ...; Perez-Walton, S.; Osorio-Guillen, ...; Araujo, Carlos M ...

About the subject

NATURAL SCIENCES: NATURAL SCIENCES; and Physical Science ...; and Condensed Matter ...

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