电子元件与材料2017，Vol.36Issue(12)：42-46,5.DOI:10.14106/j.cnki.1001-2028.2017.12.009
CdCO3电子结构与光学属性的第一性原理研究
First-principles study on electronic structure and optical properties of CdCO3
摘要
Abstract
The crystal structure,electronic structure andoptical propertiesofCdCO3were studiedby usingthe first-principlesbased onthe density functional theory (DFT)within the generalized gradient approximation (GGA). Thetheoreticalresultsindicate that the CdCO3is anindirect bandgap semiconductor materialand thebandgapis2.59 eV, whichismainly determined by Cd 4p,O 2p orbital energy levelsat thetopofvalenceband and Cd 4p,5s orbital energy levels at thebottomofconductionband. The resultsof charge density show thatCdCO3crystalis ahybrid bond semiconductor strong in ionicity bond and weak in covalent,characterized by intensep-dhybridorbitals.The optical properties of the CdCO3in which the band-to-band transitionareat leading statusareanalyzed by the precisely calculated band structure and density of state(DOS). The results of the optical properties show that obviousthreedielectric peaks appear in energyrangefrom0 eV to15eV, andthe absorb edges are located in the ultraviolet region.The above results haveimportanttheoretical significance for us to explore the potential applications based on CdCO3materialandoffer theoretical reference topreciselymonitorand control the growth ofCdCO3material.关键词
碳酸镉/第一性原理/电子结构/电荷密度/光学带隙/光吸收Key words
CdCO3/the first-principles/electronic structure/chargedensity/optical band gap/optical absorption分类
化学化工引用本文复制引用
盛虹,张水利,邵婷婷,杨延宁,张富春..CdCO3电子结构与光学属性的第一性原理研究[J].电子元件与材料,2017,36(12):42-46,5.基金项目
国家自然科学基金资助(No. 61664008) （No. 61664008）
陕西省高水平大学建设项目赞助(No. 2015SXTS02) （No. 2015SXTS02）
渭南师范学院资助项目(No. 15YKS006, No. 2015JYKX018) （No. 15YKS006, No. 2015JYKX018）
