DFT predictions of the electronic, phonon, optical, and thermoelectric characteristics of CaCu<sub>2</sub>S<sub>2</sub>

GÜLER E., GÜLER M., ÖZDEMİR A., GENÇ A. E., UĞUR G., UĞUR Ş.

MRS COMMUNICATIONS, vol.13, no.6, pp.1320-1325, 2023 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Letter
  • Volume: 13 Issue: 6
  • Publication Date: 2023
  • Doi Number: 10.1557/s43579-023-00463-x
  • Journal Name: MRS COMMUNICATIONS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Applied Science & Technology Source, Chemical Abstracts Core, Compendex, INSPEC
  • Page Numbers: pp.1320-1325
  • Keywords: Electronic structure, Optical properties, Semiconducting, Simulation, Thermoelectric
  • Gazi University Affiliated: Yes

Abstract

Density functional theory (DFT)-based predictions were successfully executed for CaCu2S2. A direct band gap obtained with 1.06 eV is found to be almost in the range of best photovoltaics. The phonon dispersion curve with positive frequencies suggests the easy experimental synthesis of CaCu2S2. Obtained high-absorption, high-refractive index, and high-optical conductivity profiles of CaCu2S2 intend its usage in modern photovoltaics and denote the feasible uses of CaCu2S2 in particular for practical UV goals. Finally, temperature-dependent thermoelectric properties of CaCu2S2 yield also high Seebeck coefficients over 2000 mu V/K promising an efficient novel thermoelectric material for practical applications in the optoelectronic industry.