Relaxation Models Of The (110) Zinc-blende Iii-v Semiconductor Surfaces:density Functional Study

Honggang Ye; Guangde Chen; Yelong Wu; Youzhang Zhu; Su-Huai Wei

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Relaxation Models Of The (110) Zinc-blende Iii-v Semiconductor Surfaces:density Functional Study

机译：（110）闪锌矿II-v半导体表面的弛豫模型：密度泛函研究

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Clean III-V zinc-blende (110) surfaces are the most extensively studied semiconductor surface. For conventional III-V compounds such as GaAs and InP, the surface relaxation follows a bond rotation relaxation model. However, for III-nitrides recent study indicates that they follow a bond-constricting relaxation model. First-principles atom relaxation calculations are performed to explore the origin of the difference between the two groups of materials. By analyzing the individual shift trends and ionic properties of the top layer anions and cations, we attribute the difference between the conventional and nitride III-V compounds to the strong electronegativity of N, which leads to the s2~p~3 pyramid bond angle to be larger than the ideal one in bulk (109.5°). The general trends of the atomic relaxation at the III-nitrides (110) surfaces are explained.

机译：清洁的III-V闪锌合（110）表面是研究最广泛的半导体表面。对于常规的III-V化合物（例如GaAs和InP），表面弛豫遵循键旋转弛豫模型。然而，对于III族氮化物，最近的研究表明它们遵循键约束弛豫模型。进行第一性原理原子弛豫计算以探究两组材料之间差异的起源。通过分析顶层阴离子和阳离子的单个迁移趋势和离子性质，我们将常规化合物和氮化物III-V化合物之间的差异归因于N的强电负性，从而导致s2〜p〜3金字塔键角为大于理想的整体体积（109.5°）。解释了III族氮化物（110）表面原子弛豫的一般趋势。

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《Physical review》 |2008年第19期|53-56|共4页
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Honggang Ye; Guangde Chen; Yelong Wu; Youzhang Zhu; Su-Huai Wei;
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semiconductor surfaces;

机译：半导体表面;

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专利

1. Ab initio study of atomic geometry, electronic states, and bonding for H2S adsorption on III-V semiconductor (110)-(1x1) surfaces [J] . Cakmak M., Srivastava GP. Physical Review, B. Condensed Matter . 1998,第8期

机译：从头开始研究原子几何，电子态以及在III-V半导体（110）-（1x1）表面上H2S吸附的键合
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机译：利用混合密度泛函理论对III-V半导体的g因子，弹性，结构和电子性质进行全面研究
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机译：半导体表面的光激发和弛豫现象理论：将密度泛函和密度矩阵理论联系起来
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机译：紫立岩岩阶段III-V半导体的振动性质：比较密度泛函理论研究
5. A density functional theory study of dual surfactant effect in enhancing P-type doping in III-V semiconductors. [D] . Zhu, Junyi. 2010

机译：关于双重表面活性剂增强III-V半导体中P型掺杂的密度泛函理论研究。
6. The interaction of hydrogen with the {010} surfaces of Mg and Fe olivine as models for interstellar dust grains: a density functional theory study [O] . C. A. Downing, B. Ahmady, C. R. A. Catlow, -1

机译：氢与镁和铁橄榄石的{010}表面的相互作用作为星际尘埃颗粒的模型：密度泛函理论研究
7. A comprehensive study ofg-factors, elastic, structural and electronic properties of III-V semiconductors using hybrid-density functional theory [O] . Carlos M. O. Bastos, Fernando P. Sabino, Guilherme M. Sipahi, 2018

机译：使用杂交密度函数理论的III-V半导体的综合研究，弹性，结构和电子性质

Relaxation Models Of The (110) Zinc-blende Iii-v Semiconductor Surfaces:density Functional Study

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