基于第一性原理计算的ΙA族元素掺杂p型ZnO光电学特性研究  

Optoelectronic properties of p-type ZnO doped with groupⅠA elements based on first principles calculation

作　　者：肖原彬 赵艳芳 XIAO Yuanbin;ZHAO Yanfang(School of Mechanical Engineering, Jiangsu University of Technology, Changzhou 213001, China)

机构地区：[1]江苏理工学院机械工程学院,江苏常州213001

出　　处：《功能材料》2022年第2期2203-2208,共6页Journal of Functional Materials

基　　金：江苏省高校自然科学基金面上项目(20KJB510015)。

摘　　要：采用基于密度泛函理论(DFT)的第一性原理平面波超软赝势方法计算了Li、Na、K掺杂ZnO纤锌矿结构的晶格结构、电子结构(能带结构、态密度)和光学特性,计算结果表明,在掺杂Na或K的情况下,晶胞体积的计算值均略有增加,而掺杂Li的晶胞体积小于本征ZnO,原因可能是系统能量的减小导致晶胞体积的降低。Li、Na掺杂的ZnO形成了p型导电半导体而K掺杂并未改变ZnO的导电类型,同时,综合电荷分布结果可以看出,Li掺ZnO具有相对较好的p型导电性能。此外,Li、Na、K掺杂ZnO后,吸收率在可见光区出现了明显的增大,其中Li掺ZnO在380 nm附近出现了较强的吸收峰,这对ZnO在光电子器件上的应用具有一定的参考价值。The lattice structure,electronic structure(energy band structure,density of states)and optical properties of Li,Na,K-doped ZnO wurtzite are calculated by using the first-principles plane-wave super-soft pseudopotential method based on density functional theory(DFT).The results show that when doped with Na and K,the calculated values of cell volume increase slightly,while the cell volume of Li doped ZnO is smaller than that of pure ZnO,which may be caused by the decrease of system energy.ZnO doped with Li and Na forms p-type conductive semiconductor,while K doping does not change the conductive type of ZnO.Meanwhile,it can be seen from the charge distribution results that Li doped ZnO has relatively good p-type conductive performance.In addition,the absorption rate of ZnO doped with Li,Na and K increases significantly in the visible region,and Li doped ZnO has a strong absorption peak near 380 nm,which has a certain reference value for the application of ZnO in optoelectronic device.

关 键 词：第一性原理 P型ZNO Li、Na、K掺杂 光电子器件 

分 类 号：TN304[电子电信—物理电子学]