Ga、N离子掺杂ZnO的密度泛函理论研究  

Density-functional Theory Study of Ga and N Ion-doped ZnO

作　　者：李文志 邱艳妮 左靖靖 张静[1] 王艳[1] LI Wenzhi;QIU Yanni;ZUO Jingjing;ZHANG Jing;WANG Yan(College of Chemical Engineering and Technology,Taiyuan University of Science and Technology,Taiyuan 030024,China)

机构地区：[1]太原科技大学化学工程与技术学院,山西太原030024

出　　处：《生物化工》2025年第1期6-10,共5页Biological Chemical Engineering

基　　金：山西省科技合作交流专项项目(202204041101029);太原科技大学创新创业训练项目(DCX2024078)。

摘　　要：采用密度泛函理论的第一性原理计算方法,深入研究对ZnO进行单原子N掺杂、Ga-N相邻共掺杂以及非相邻共掺杂后的电子结构和光学性质变化。计算结果表明,单原子N掺杂与Ga-N非相邻共掺杂ZnO都会在其能带中引入窄的深受主能级,导致空穴载流子的局域化,从而使体系不稳定;只有在Ga-N相邻共掺杂的情况下,施主Ga原子才会对受主N原子起到激活作用,形成宽的浅受主能级,降低受主能级的局域化,有效实现ZnO的p型化。此外,光学性质的计算显示,在开发ZnO-Ga-N材料中,若想得到更好的p型导电材料,相邻掺杂是最佳选择;而在追求更精确的带隙调控和更优越的光学性能方面,非相邻掺杂的ZnO显示出更好的应用潜力。研究结果为ZnO的p型化及其在光电器件中的应用提供了明确的思路和理论依据。The changes in electronic structure and optical properties of monoatomic N doping,Ga-N adjacent codoping and non-adjacent co-doping of ZnO are investigated in depth using the first-principles calculations of densityfunctional theory.The results show that both single-atom N doping and Ga-N non-adjacent co-doping of ZnO will introduce a narrow and deeply dominant energy level in its energy band,leading to the localization of hole carriers,which makes the system unstable;only in the case of Ga-N adjacent co-doping,the donor Ga atoms will activate the acceptor N atoms to form a wide and shallow acceptor energy level,which will reduce the localization of the acceptor energy level and effectively realize ZnO p-typeization.In addition,calculations of optical properties show that in developing ZnO-Ga-N materials,adjacent doping is the best choice if better p-type conductive materials are desired,while non-adjacent doped ZnO shows better potential for applications in the pursuit of more precise bandgap modulation and superior optical properties.The results of this study provides a clear idea and theoretical basis for the p-type of ZnO and its application in optoelectronic devices.

关 键 词：ZNO 第一性原理 共掺杂 p型化 

分 类 号：TB383[一般工业技术—材料科学与工程]