【摘要】 本文采用基于密度泛函理论的第一性原理平面波赝势法,研究了氧化锌的纤锌矿结构、类石墨结构、闪锌矿结构和氯化钠结构的电子结构.结果表明:氧化锌的纤锌矿结构是这四种结构中最稳定的结构;氧化锌是一个离子性较强而共价键较弱的混合键金属氧化物半导体材料;氧化锌的氯化钠结构是典型的间接带隙能带结构,其余均是直接带隙半导体能带结构.更多还原

【Abstract】 Based on the density functional theory,the first - principle with pseudopotentials method has been used to study electronic structures of ZnO with wurtzite,graphite-like,zinc-blende and NaCl structures. The calculated results show that the wurtzite structure is the most stable one in all structures of ZnO.ZnO is a metal-oxide semiconductor material with strong electrovalent bond and weak covalent bond.ZnO with NaCl structure presents a representative indirect band gap while the rest structures present direct band gap.更多还原