Structural and electronic properties and optical absorption of oxygen vacancy cluster defects in KDP crystals: hybrid density functional theory investigation
Yang Li, Guokai Hao, Jianyu Bai, Tingting Sui, Liening Wei, Xun Sun, Xian Zhao, Mingxia Xu, Baoan Liu
Abstract
The electron transition between oxygen vacancies and cationic vacancies shortens the band gap of KDP crystals.
Topics & Concepts
Density functional theoryCationic polymerizationMaterials scienceCluster (spacecraft)Vacancy defectOxygenBand gapChemical physicsAbsorption (acoustics)Atomic electron transitionCrystallographyCondensed matter physicsMolecular physicsOptoelectronicsComputational chemistryChemistrySpectral linePhysicsComposite materialProgramming languagePolymer chemistryAstronomyComputer scienceOrganic chemistryNonlinear Optical Materials ResearchChalcogenide Semiconductor Thin FilmsCopper-based nanomaterials and applications