First-principles calculations of improving carrier mobility for β-CsPbI3

First-principles investigation of the structural stability, electronic, and thermodynamic properties of Ba2NaHaO6 (Ha = Cl, Br, I) periodate double perovskites

“…Meanwhile if Δ H D is negative, it indicates that the decomposition can occur spontaneously through the decomposition pathway. 78–82 Table 3 lists the calculated decomposition energies for both reaction pathways. It shows that all Δ H D are positive, validating the thermodynamic stability of Ba 2 NaHaO 6 .…”

High-throughput screening of the transport behavior of tetragonal perovskites

“…Mobility could be improved through strain engineering. 22 Extensive investigations had been performed on the mobility of perovskites. Unfortunately, because of unavoidable impurities and technical differences during the experimental process, the measurement results were inconsistent.…”

Investigation of phase transition, mechanical behavior and lattice thermal conductivity of halogen perovskites using machine learning interatomic potentials

“…Halogen perovskites have attracted much attention due to potential applications in the fields of solar cells, lasers, photodetectors, and light-emitting diodes. 1–5 They have a chemical formula of ABX 3 , where A, B and X represent monovalent cation, divalent cation and halogen anion, respectively. It has been verified experimentally that ABX 3 compounds usually display four phases, including cubic (α) with a space group of Pm 3̄ m , tetragonal (β) with a space group of P 4/ mbm , and two orthorhombic phases (black γ and non-perovskite yellow δ phases) with space groups of Pbnm and Pnma .…”