A theoretical investigation of ABO3 (A=Na and B = Ti, In) perovskites for solar cell and optoelectronic applications

• Published in: Materials science in semiconductor processing Vol. 186; p. 109047
• Main Authors: Bibi, Nazia, Usman, Muhammad, Ruyhan
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.02.2025
• Subjects: CASTEP code; DFT investigation; Electronic properties; Optoelectronics; Oxide-perovskites; DFT investigation; Electronic properties; Optoelectronics; CASTEP code; Oxide-perovskites
• ISSN: 1369-8001
• DOI: 10.1016/j.mssp.2024.109047

Oxide-perovskites are becoming the leading aspirants to meet the need for energy conversion and optoelectronics devices. Therefore, Na-based novel oxide-perovskite ABO3 (A = Na and B=Ti, In) compounds have been investigated for their physical properties within the density functional theory (DFT) based calculations. These calculations show that both compounds comprise a cubic structure with the space group of Pm3m. The general structural stability of these compounds has been evaluated using the formation enthalpy computations. Mechanical stability is confirmed by the results of three elastic coefficients C11, C12, and C44. NaInO3 shows a ductile character, while NaTiO3 shows a brittle character. The total density of states (TDOS) and partial density of states (PDOS) confirm the amount of electron concentration in specific bands. The band gap values of 2.12–2.71 eV are reported in the electronic band structures, which makes them more significant for optoelectronic applications. Both NaTiO3 and NaInO3 have good refractive indices, low optical reflectivity, small electron energy loss, and a high absorption coefficient in the visible (VIS) and ultraviolet (UV) spectrums. The results of the combined structural, electronic, optical, and mechanical studies demonstrate that both materials are potential candidates for practical applications, particularly in optoelectronic and solar cell technologies. Consequently, these findings can motivate the upcoming theoretical and experimental investigations. [Display omitted] •DFT study of ABO3(A = Na and B = Ti, In) oxide-perovskites.•Both NaTiO3 and NaInO3 are wide bandgap semiconducting materials.•They absorb light more strongly in the VIS and UV regions.•Potential candidates for high-performance optoelectronic and solar cell applications.