人工晶体学报2024，Vol.53Issue(1)：123-131,9.
A3PO4(A=Li,Na,K,Rb,Cs)电子结构与光学性质的第一性原理研究
First-Principles Study on the Electronic Structure and Optical Properties of A3PO4(A=Li,Na,K,Rb,Cs)
摘要
Abstract
A systematic exploration was conducted on the geometrical structures,electronic structures and optical properties of a series of compounds A3PO4(A=Li,Na,K,Rb,Cs),made up of P-O coordinated polyhedra with different cations,based on density functional theory.The results show that by changing the substitution of alkali metal atoms,the structural framework can be manipulated,thereby modulating its band gap and optical properties,providing an effective approach for designing materials with excellent comprehensive performance.In investigating the relationship between the geometric structures and band gap properties of these compounds,the calculations of band structure indicates that all five compounds show direct bandgap structure and have wide band gaps of 5.853,5.153,4.083,3.559 and 3.405 eV for A=Li,Na,K,Rb,Cs,respectively.Analysis of the atomic populations indicate that A(A=Li,Na,K,Rb)cation bind with oxygen to form O—A bond exhibiting ionic characteristics.This bonding behavior likely contributes to the gradual decrease in the band gap of A3PO4 compounds as the cation atomic number increases.On the other hand,Cs3PO4 doesn't form an O—Cs bond with an ionic character,thus leading to a reduction in the band gap.The conduction band of these five compounds is composed of the s and p orbitals of alkali metal atoms as well as the P-3p orbital.The main contributor to the top of the valence band is the O-2p orbital,and the O-2p orbital of O atom also shows strong localization near the Fermi level.The P-3p orbitals bond with the 2p orbitals of O,showing a strong covalent bond of P—O.All five compounds have weak responses to low-energy electromagnetic waves,mainly concentrated in the high-energy region of 5～15 eV.关键词
磷酸盐晶体/第一性原理/密度泛函理论/电子结构/光学性能Key words
phosphate crystal/first-principle/density functional theory/electronic structure/optical property分类
数理科学引用本文复制引用
王云杰,文杜林,苏欣..A3PO4(A=Li,Na,K,Rb,Cs)电子结构与光学性质的第一性原理研究[J].人工晶体学报,2024,53(1):123-131,9.基金项目
新疆维吾尔自治区重点实验室开放课题(2023D04074) （2023D04074）
伊犁师范大学科研项目(22XKZZ21) （22XKZZ21）
伊犁师范大学大学生创新训练项目(S202110764006,YS2022C018) （S202110764006,YS2022C018）
新疆伊犁科技计划(YZ2022Y002) （YZ2022Y002）
新疆维吾尔自治区天山英才计划第三期(2021-2023) （2021-2023）
