摘要
采用第一性原理的平面波赝势方法和广义梯度近似,研究纤锌矿ZnO的能带结构、电子态密度和吸收光谱.计算结果表明,纤锌矿ZnO为直接带隙半导体,计算带隙宽度为0.81 eV.由配位场理论分析知,Zn3 d电子劈裂后形成的t2带对应Zn—O成键态,t2*带对应Zn—O反键态,e带为非键态.计算得ZnO的光学吸收边为3.47 eV,计算结果与实验值相一致.
The band structures,electronic density of states and absorption spectrum of Wurtzite ZnO are studied by using first-principles plane wave pseudopotential method within the generalized gradient approximation.The calculation results show that Wurtzite ZnO is a direct band-gap semiconductor and its band-gap width is 0.81 eV.Based on ligand field theory,Zn—O Bonding states are formed by t2 band which are splitted from Zn3 d,Zn—O anti-bonding state are formed by t2＊ band,and non-bonding state are formed by band.The calculation of optical band gap of ZnO is 3.47 eV,and calculation results agreed with experiment results.
出处
《淮北煤炭师范学院学报（自然科学版）》
2010年第2期19-22,共4页
Journal of Huaibei Coal Industry Teachers College(Natural Science edition)
基金
淮北煤炭师范学院青年科研项目(2009)
淮北煤炭师范学院教研项目(jy09229)
关键词
态密度
吸收光谱
ZNO
第一性原理
density of states
absorption spectrum
ZnO
first-principles
