High-throughput screening of Ruddlesden–Popper perovskites with layer-dependent mechanical and thermal properties using DFT calculations
Bin Liu, Hui Zhou, Juanli Zhao, Mengling Lai, Yuchen Liu, Qian Li, Wenxian Li, Yiran Li
Abstract
Two-dimensional (2D) Ruddlesden–Popper perovskites have recently shown great promise in photovoltaics, thermoelectrics, catalysis and other energy applications owing to their diverse structures and intriguing properties.
Topics & Concepts
Materials scienceLayer (electronics)ThroughputThermalCondensed matter physicsHigh-throughput screeningChemical physicsNanotechnologyChemistryThermodynamicsPhysicsComputer scienceTelecommunicationsBiochemistryWirelessThermal Expansion and Ionic ConductivityPerovskite Materials and ApplicationsMagnetic and transport properties of perovskites and related materials