Relativistic DFT-1/2 Calculations Combined with a Statistical Approach for Electronic and Optical Properties of Mixed Metal Hybrid Perovskites

Author(s)

Guedes-Sobrinho, Diego ^{[1, 2]} ; Guilhon, Ivan ^[2] ; Marques, Marcelo ^[2] ; Teles, Lara K. ^[1]

Affiliation

^[1] Univ Sao Paulo, Sao Carlos Inst Phys, POB 369, BR-13560970 Sao Carlos, SP - Brazil

^[2] Inst Tecnol Aeronaut, DCTA, Grp Mat Semicond & Nanotecnol, Sao Jose Dos Campos, SP - Brazil

• Document type: Journal article
• Source: Journal of Physical Chemistry Letters; v. 10, n. 15, p. 4245-4251, AUG 1 2019.
• Web of Science Citations: 0

Abstract

We overcome the great theoretical computational challenge of mixed perovskites, providing a rigorous and efficient model by including quasiparticle, spin-orbit coupling, and disorder effects. As a benchmark, we consider the mixed MAPb(1-x)Sn(x)I(3) perovskites. The calculations are based on the generalized quasichemical approach and the DFT-1/2 approximated quasiparticle correction. Both cubic and tetragonal structures are investigated. By mapping the entire range of compositions, we correctly describe the bowing-like behavior for the energy gaps with 1.24 eV as the minimum value at x = 0.70, in very good agreement with the experimental data. Furthermore, while the tetragonal alloy reaches the maximum absorbance with a limit for the red shift at x = 1.0, the cubic alloy sets a maximum absorbance/red shift for the optimal composition at x = 0.70. (AU)

• FAPESP's process: 06/05858-0 - Theoretical study of semiconductor alloys for applications in spintronics and optoelectronics
• Grantee: Lara Kühl Teles
• Support Opportunities: Research Grants - Young Investigators Grants