DFT predictions of the electronic, phonon, optical, and thermoelectric characteristics of CaCu2S2

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

MRS Communications, cilt.13, sa.6, ss.1320-1325, 2023 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 13 Sayı: 6
  • Basım Tarihi: 2023
  • Doi Numarası: 10.1557/s43579-023-00463-x
  • Dergi Adı: MRS Communications
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Applied Science & Technology Source, Chemical Abstracts Core, Compendex, INSPEC
  • Sayfa Sayıları: ss.1320-1325
  • Anahtar Kelimeler: Electronic structure, Optical properties, Semiconducting, Simulation, Thermoelectric
  • Ankara Hacı Bayram Veli Üniversitesi Adresli: Evet

Özet

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 μV/K promising an efficient novel thermoelectric material for practical applications in the optoelectronic industry. Graphical abstract: Predicting the electronic, phonon, optical, and thermoelectric characteristics of CaCu2S2. [Figure not available: see fulltext.].