First-principles study of electron trapping by intrinsic surface states on β-Si3N4 (0001)
作者： V.M. Bermudez
DOI: 10.1016/J.SUSC.2019.121511
关键词: Surface states 、 Electronic structure 、 Electron 、 Range (particle radiation) 、 Density functional theory 、 Materials science 、 Work (thermodynamics) 、 Band gap 、 Chemical physics 、 Trapping
摘要: Abstract Charge trapping by intrinsic surface states on β-Si3N4 surfaces is a relatively unexplored topic in the study of electronic properties this material. In present work, ab-initio density functional theory used to observe transfer an electron from substitutional-oxygen donor impurity coordinatively-unsaturated site (0001) surface. The process occurs spontaneously, with little or no activation energy, and has profound effect structure that leads range different distributed throughout band gap. results are discussed relation experimentally-observed charging depends O2 exposure. related issue gap, which been somewhat controversial, also light recent experimental theoretical results.
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