Influence of Ca-substituted K-induced cluster defects on the electronic structure and optical properties of KDP crystals

Abstract Compensation mechanism following Ca substitution in K sites was computed using GULP. Utilizing density functional theory for three charge states, the impact of defect clusters Ca K + V K /Ca K + V H on potassium dihydrogen phosphate (KDP) crystals in both phases was assessed. Corrections to the band edge and defect formation energies were made employing hybridization floods HSE06 and FNV. Neutral and −1 valence defect states emerged. Cluster defects induced pronounced lattice distortion in PE-KDP. Notably, PE-KDP exhibited an additional photoemission of 2.89 eV, signifying a substantial structural impact. Comparative stability analysis favored FE-KDP, offering theoretical guidance for KDP crystal utilization.