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采用基于密度泛函理论框架下的第一性原理平面波超软赝势方法,对ZnSe闪锌矿结构本体、掺入p型杂质Cu(Zn0.875Cu0.125Se)及Zn空位(Zn0.875Se)超晶胞进行结构优化处理.计算并详细分析了缺陷体系的形成能和三种体系下ZnSe材料的态密度、能带结构、集居数、介电和吸收光谱.结果表明:在Zn空位与Cu掺杂ZnSe体系中,由于空位及杂质能级的引入,禁带宽度有所减小,吸收光谱产生红移;单空位缺陷结构不易形成,Zn0.875Se结构不稳定,Cu掺杂ZnSe结构相对更稳定.
The first-principle plane-wave ultra-soft pseudopotential method based on density functional theory (DFT) is used to investigate the structure of ZnSe sphalerite and the incorporation of p type impurity Cu (Zn0.875Cu0.125Se) and Zn vacancies (Zn0.875Se) And the structure optimization of the unit cell was calculated.The formation energy of the defect system and the density of states, band structure, population number, dielectric and absorption spectra of the ZnSe materials under the three systems were calculated and analyzed.The results show that in the Zn vacancy and Cu Due to the introduction of vacancies and impurity levels, the band gap decreases and the absorption spectrum shifts to redshift in the doped ZnSe system. The structure of single-vacancy defect is not easily formed, the structure of Zn0.875Se is not stable, and the structure of Cu-doped ZnSe is relatively more stable.