基于密度泛函理论的InP和AlInP(001)(2×4)表面氧化
InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory.
作者信息
Ruiz Alvarado Isaac Azahel, Karmo Marsel, Runge Erich, Schmidt Wolf Gero
机构信息
Lehrstuhl für Theoretische Materialphysik, Universität Paderborn, 33095 Paderborn, Germany.
Institut für Physik, Technische Universität Ilmenau, Weimarer Straße 25, 98693 Ilmenau, Germany.
出版信息
ACS Omega. 2021 Feb 25;6(9):6297-6304. doi: 10.1021/acsomega.0c06019. eCollection 2021 Mar 9.
The atomic structure and electronic properties of the InP and AlInP(001) surfaces at the initial stages of oxidation are investigated via density functional theory. Thereby, we focus on the mixed-dimer (2 × 4) surfaces stable for cation-rich preparation conditions. For InP, the top In-P dimer is the most favored adsorption site, while it is the second-layer Al-Al dimer for AlInP. The energetically favored adsorption sites yield group III-O bond-related states in the energy region of the bulk band gap, which may act as recombination centers. Consistently, the In p state density around the conduction edge is found to be reduced upon oxidation.
通过密度泛函理论研究了InP和AlInP(001)表面在氧化初始阶段的原子结构和电子性质。因此，我们关注在富阳离子制备条件下稳定的混合二聚体(2×4)表面。对于InP，顶部的In-P二聚体是最有利的吸附位点，而对于AlInP则是第二层的Al-Al二聚体。在体能带隙能量区域中，能量上有利的吸附位点产生与III族-氧键相关的状态，这些状态可能充当复合中心。一致地，发现在氧化时导带边缘周围的In p态密度降低。
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