Structures and elastic properties of 1,2,4-triazolium magnesium hypophosphite hybrid perovskite

• Published in: Journal of applied physics Vol. 129; no. 6
• Main Authors: Li, Lin-Sui, Wei, Wen-Juan, Gao, Hong-Qiang, Tan, Yu-Hui
• Format: Journal Article
• Language: English
• Published: Melville American Institute of Physics 14.02.2021
• Subjects: Anisotropy; Applied physics; Cations; Density functional theory; Elastic properties; Energy gap; Magnesium; Mathematical analysis; Modulus of elasticity; Perovskites; Phase transitions; Shear modulus; Thermal expansion; Triazoles
• ISSN: 0021-8979; 1089-7550
• DOI: 10.1063/5.0041477

A new family of hypophosphite-based ABX3 hybrid perovskite has caused a widespread range of attentions due to their structural diversity, phase transition, and magnetic and negative thermal expansion. As a continuation of searching for novel hybrid perovskites, this work reports a new hypophosphite-based hybrid perovskite, [Trz][Mg(H2POO)3] (TrzMgP, Trz+ = 1,2,4-triazole), which belongs to the centrosymmetric space group P21/c with ordered organic cations located in the perovskite cage windows. It is notable that the broad bandgap of TrzMgP is 5.82 eV, and the calculated band structure and density of states disclose that the Trz+ cations donate to the large indirect bandgaps with 4.36 eV. In addition, the full elastic constants of TrzMgP were calculated by density functional theory which enables the systematic mapping of their Young's moduli, shear moduli, and Poisson's ratios. Notably, TrzMgP exhibits low anisotropy and comparable rigidity with the formate perovskite.