Phase stability and electronic structure of CsPbCl<sub>3</sub> under hydrostatic stress and anion substitution
Hang Mei, Yue Zhai, Qiangqiang Zhu, Na Wu, Hong Zhang, Pei Liang, Le Wang
Abstract
= 0, 1, 2, 3) are analyzed after applying stress; finally, the electronic structures and optical properties of the six most stable components are presented. The effect of stress and anions on the components' optoelectronic properties is closely linked with the crystal's structural alteration mechanism. These results show that stress and anion modulation can significantly change the optoelectronic properties of materials, which make these materials have broad application prospects. Furthermore, stress can be used as an effective tool for screening the most stable material structure.
Topics & Concepts
Perovskite (structure)Materials scienceStress (linguistics)Band gapIonPhase (matter)HalideElectronic structureDensity functional theoryStructural stabilityHydrostatic pressureCrystal structureCrystallographyChemical physicsOptoelectronicsChemistryComputational chemistryInorganic chemistryThermodynamicsStructural engineeringOrganic chemistryPhysicsEngineeringPhilosophyLinguisticsPerovskite Materials and ApplicationsSolid-state spectroscopy and crystallography2D Materials and Applications