Structural, electronic and optical modeling of perovskite solar materials ASnX3 (A = Rb, K; X = Cl, Br): First principle investigations

• Published in: Materials chemistry and physics Vol. 262; p. 124284
• Main Authors: Khan, Karina, Sahariya, Jagrati, Soni, Amit
• Format: Journal Article
• Language: English
• Published: Lausanne Elsevier B.V 01.04.2021; Elsevier BV
• Subjects: Absorptivity; Density functional theory; Energy bands; Energy gap; First principles; Lead free; Mathematical analysis; Optical properties; Optimization; Optoelectronics; Perovskites; Refractivity; Semiconductor compounds; Solar cells; Tensors; Solar cells; 71.20. Nr; Semiconductor compounds; 78.20.−e; Optical properties; 71.15. Mb; 88.40.H; Density functional theory
• ISSN: 0254-0584; 1879-3312
• DOI: 10.1016/j.matchemphys.2021.124284

In this paper, we present structural, electronic and optical response for inorganic lead-free tin halide perovskites ASnX3 (A = Rb, K; X = Cl, Br) compounds, to examine their possible utilization as future photovoltaic materials. The structural optimization, energy band structure, density of states and exhaustive optical spectra for these perovskite compounds are delved using the Tran-Blaha modified Becke-Johnson exchange and correlation potential as implemented in Wien2k code. Optical performance of the compounds is accomplished through the investigation of real & imaginary dielectric tensor components, optical absorption, reflectivity and refractivity spectra. Direct band gap for RbSnCl3 (RbSnBr3) and KSnCl3 (KSnBr3) compounds is obtained as 1.46 (0.98) eV and 1.48 (0.93) eV, respectively which lies within standard photo-voltaic range. Results obtained in present computations are in decent agreement with earlier reported data, which firmly endorse the accuracy of present calculations. In addition, band gap reduction is perceived while switching from X = ‘Cl’ to ‘Br’ which has also revealed the enhancement in integrated absorption coefficient. Promising electronic and optical properties obtained for these perovskite compounds affirms their potential utilization in photo-voltaic and other opto-electronic applications. •Investigation of optoelectronic properties of ASnX3 (A = Rb, K); (X = Cl, Br).•Dielectric tensors are explained using transitions in energy bands.•Explored the possible utilization in Photovoltaic and optoelectronic devices.•Compared obtained absorption spectra with that of MAPbI3.