Hf、N以不同比例掺杂ZnO的第一性原理计算

发布时间：2018-03-29 02:10

本文选题：第一性原理　切入点：ZnO　出处：《原子与分子物理学报》2017年02期

【摘要】：基于第一性原理密度泛函理论,计算分析了Hf、N以不同掺杂比例掺杂ZnO(Zn_(16)O_(16))形成Zn_(15)O_(16-x_HfN_x(x=1,2,3,4)体系的结构参数、电子结构、Mulliken电荷布居和光学方面的性质.计算结果表明,掺杂体系晶胞体积不同程度增大;x=1时体系的费米能级上移进入导带使其呈现n型半导体特征,吸收峰和反射峰红移较小,尤其是反射峰,主要表现为强度的变化;但x=2,3,4体系的费米能级均在价带顶附近,且随掺杂比例的增大,掺杂体系的费米能级进入价带的深度逐渐增大,N 2p态的贡献作用也越来越显著,使掺杂体系呈现p型半导体特征,吸收峰和反射峰均有较大的红移,这将有利于ZnO体系在可见光领域的应用.
[Abstract]:Based on the first-principles density functional theory, the structure parameters, electronic structure, Mulliken charge population and optical properties of the structure of HfNN doped ZnOO / ZnS / ZnS / S / O / S / T / S / T / S / T / S / T / S / T / HfN are calculated and analyzed based on the first-principles density functional theory (DFT). The structure parameters of the structure, the charge population and the optical properties of the electronic structure are calculated, and the results show that the structure of the structure of the structure of the structure. The Fermi energy level of doped system increases with the increase of unit cell volume to varying degrees, and the Fermi energy level moves up into the conduction band to make it appear n-type semiconductor characteristic. The red shift of absorption peak and reflection peak is smaller, especially the reflection peak, which mainly shows the change of intensity. However, the Fermi energy levels of xan2zhuan3c4 system are near the top of the valence band, and with the increase of doping ratio, the depth of Fermi level entering the valence band of doped system increases gradually, and the contribution of N 2p state is more and more obvious, which makes the doped system appear p-type semiconductor characteristic. The absorption peak and the reflection peak have a large redshift, which will be beneficial to the application of ZnO system in the visible light field.
【作者单位】：伊犁师范学院物理科学与技术学院;南京大学物理学院;
【基金】：国家重点基础研究发展计划子课题(2012CB821503) 新疆维吾尔自治区自然科学基金青年基金(2015211C301) 新疆凝聚态物理重点学科专项经费开放课题(2012ZDXK31) 伊犁师范学院校级科研项目(2016) 伊犁师范学院2015年度研究生科研创新项目(2015YSY024)
【分类号】：O471

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