凝聚态物理
密度泛函理论
空位缺陷
电阻率和电导率
电导率
材料科学
价(化学)
杂质
锌
电子
电子定域函数
物理
量子力学
冶金
作者
Freddy Marcillo,Luis Villamagua,Arvids Stashans
出处
期刊:International Journal of Modern Physics B
[World Scientific]
日期:2017-03-23
卷期号:31 (14): 1750111-1750111
被引量:10
标识
DOI:10.1142/s0217979217501119
摘要
Density functional theory (DFT) and generalized gradient approximation (GGA) have been employed to study origins of the intrinsic [Formula: see text]-type electrical conductivity in the zinc oxide. Hubbard-like term has been introduced to provide a better description for the Zn 3[Formula: see text] electrons. Two intrinsic point defects, namely oxygen vacancy and hydrogen impurity, were taken into consideration. Results on conductivity are analyzed using density of states patterns for different configurations of defects. Microstructure and local magnetic moments are studied as well. The obtained results clearly indicate that oxygen vacancy does not and cannot be responsible for the intrinsic [Formula: see text]-type electrical conductivity whereas inserted hydrogen atoms tend to lose its only valence electron, which in turn becomes a free electron contributing towards the [Formula: see text]-type conductivity.
科研通智能强力驱动
Strongly Powered by AbleSci AI