First principle study of band gap tuning in Cs <sub>2</sub> InSbX <sub>6</sub> (X = Cl, Br, I) for optoelectronic and thermoelectric applications
Abstrak
Abstract In this work, density-functional theory based theoretical investigations of novel and less studied double perovskites Cs 2 InSbX 6 (X = Cl, Br, I) are performed to analyze the structural and electronic behaviors. The electronic structures computed using PBEsol are further subjected to Tran-Blaha modified Becke-Johnson (TB-mBJ) potential, and tuning of the semiconducting direct band gap is observed as 1.77 eV, 1.07 eV and 0.35 eV for Cs 2 InSbX 6 (X = Cl, Br, I), respectively. The structural stability is confirmed from the computed tolerance factors and enthalpy of formation. Thermodynamic stability is also revealed by the computed phonon spectra. The halogen ions based band gap tuning in Cs 2 InSbX 6 (X = Cl, Br, I) show systematic variation of the computed optical parameters against impinging energies. The thermoelectric properties are found consistent with various transport parameters. The narrow band gap Cs 2 InSbI 6 (0.35 eV) results comparatively high power factor. The band gap tuning based variations in the optical and thermoelectric parameters have revealed potential applications in energy absorption and conversion devices, respectively.
Penulis (3)
Fatima Aslam
Hamid Ullah
M Hassan
Akses Cepat
- Tahun Terbit
- 2022
- Bahasa
- en
- Total Sitasi
- 25×
- Sumber Database
- CrossRef
- DOI
- 10.1088/1402-4896/ac555b
- Akses
- Open Access ✓