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首页> 外文期刊>Physica, B. Condensed Matter >Electronic properties of the Au impurity in Hg0.75Cd0.25Te: First-principles study
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Electronic properties of the Au impurity in Hg0.75Cd0.25Te: First-principles study

机译：Hg0.75Cd0.25Te中Au杂质的电子性质：第一性原理研究

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摘要

The structural and electronic properties of the gold in situ impurity (Au-Hg) and gold interstitial defect (Au-i) in Hg0.75Cd0.25Te (MCT) have been studied by plane-wave pseudopotential methods based on the density functional theory. Valence charge density, electron localization function (ELF), density of states and formation energy of gold impurity and defect were calculated to reveal the dopant stability and doping efficiency. The results indicate that the in situ gold impurity maintains a relative strong bonding with the host atom. The impurity Au-Hg creates a shallow acceptor level that is 23 meV above VBM. However, the interstitial gold defect is dominant donor. Under Hg-rich molecular beam epitaxy (MBE) growth condition, due to the self-compensating effect between Au-Hg and Au-i, the Fermi level is pinned close to CBM by which the gold impurity cannot behave as an efficient acceptor. Whereas under Te-rich MBE growth condition and liquid phase epitaxy (LPE) growth condition, the self-compensating effect is overcame and the in situ gold impurity acts as an efficient p-type dopant. (c) 2008 Elsevier B.V. All rights reserved.
机译：利用平面波theory势方法，基于密度泛函理论研究了Hg0.75Cd0.25Te（MCT）中金的原位杂质（Au-Hg）和金间隙缺陷（Au-i）的结构和电子性质。计算了化合价电荷密度，电子局域函数（ELF），态密度以及金杂质和缺陷的形成能，以揭示掺杂剂的稳定性和掺杂效率。结果表明，原位金杂质与主体原子保持相对较强的键合。杂质Au-Hg产生的浅受体能级比VBM高23 meV。但是，间隙金缺陷是主要的供体。在富汞的分子束外延（MBE）生长条件下，由于Au-Hg和Au-i之间的自补偿作用，费米能级固定在接近CBM的位置，由此金杂质不能充当有效的受体。而在富Te MBE生长条件和液相外延（LPE）生长条件下，克服了自补偿效应，原位金杂质充当了有效的p型掺杂剂。 （c）2008 Elsevier B.V.保留所有权利。

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