Hydrogen doping in wide-bandgap amorphous In–Ga–O semiconductors
Hydrogen doping in wide-bandgap amorphous In–Ga–O semiconductors
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DOI：
10.1039/d0tc03370g
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发表时间：
2020-11
影响因子：
6.4
通讯作者：
J. Medvedeva;Bishal Bhattarai
中科院分区：
文献类型：
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作者：
J. Medvedeva;Bishal Bhattarai
利用计算密集的从头算分子动力学模拟和精确的密度泛函计算，研究了H缺陷形成的微观机制及其在低配位原子钝化、短程和长程结构转变中的作用，以及In:Ga = 6:4的非晶In - Ga - O所产生的电子性质。
Microscopic mechanisms of the formation of H defects and their role in passivation of under-coordinated atoms, short- and long-range structural transformations, and the resulting electronic properties of amorphous In–Ga–O with In : Ga = 6 : 4 are investigated using computationally-intensive ab initio molecular dynamics simulations and accurate density-functional calculations.