A first-principles study of the stability, electronic structure, and optical properties of halide double perovskite Rb<sub>2</sub>Sn<sub>1−x</sub>Te<sub>x</sub>I<sub>6</sub> for solar cell applications
Muhammad Faizan, Jiahao Xie, G. Murtaza, Carlos Echeverría‐Arrondo, Thamraa Alshahrani, K.C. Bhamu, A. Laref, Iván Mora‐Seró, Shah Haidar Khan
Abstract
have a direct band gap of 1.35 and 1.44 eV, respectively, which is highly favorable for use in a single-junction photovoltaic cell. We hope that our work will arouse the interest of experimental as well as theoretical scientists for synthesizing new materials and/or exploring the Sn-Te mix as a potential substitute for lead in photovoltaic materials.
Topics & Concepts
Perovskite (structure)HalideVacancy defectElectronic structureMaterials scienceStability (learning theory)CrystallographyOptoelectronicsChemistryComputational chemistryInorganic chemistryComputer scienceMachine learningPerovskite Materials and ApplicationsThermal Expansion and Ionic ConductivityChalcogenide Semiconductor Thin Films