In this work, we perform a theoretical study of the ζ (4 × 2) reconstructed surfaces of Bi/InAs (001) and Bi/InP (001). We have used the density-functional theory (DFT) within the local-density approximation (LDA). At first, we have calculated the adsorption energy of bismuth (Bi) on different sites of In-rich InAs/(001) and InP(001) ζ (4 × 2) surfaces. Next, we have calculated the pressure–temperature diagram p-T of these two surfaces. Finally, we have performed the calculation of the electronic properties for both the clean surfaces and the surfaces with adsorbed bismuth. Our result reveal that the most energetically favorable positions for bismuth adsorption are located at the top positions, forming hetero dimers with arsenic and phosphorus atoms. We have shown that the Bi atoms are adsorbed in both InAs(001) and InP(001) substrates at temperature ranging between 500 and 700k. This result seems to be in accordance with other theoretical and experimental one. For the electronic properties, we have found that the Bi/InAs (001) and Bi/InP (001) surfaces have semiconductor character with energy band gap of 0.60 eV and 0.98 eV, respectively.

中文翻译：

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Bi在富阳离子InAs/(0 0 1)和InP(0 0 1))- ze (4 × 2)重构表面上吸附的理论研究

在这项工作中，我们对 Bi/InAs (001) 和 Bi/InP (001) 的 z (4 × 2) 重建表面进行了理论研究。我们在局部密度近似（LDA）中使用了密度泛函理论（DFT）。首先，我们计算了铋（Bi）在富InAs/(001)和InP(001) z (4 × 2)表面不同位点上的吸附能。接下来，我们计算了这两个表面的压力-温度图 pT。最后，我们计算了干净表面和吸附铋表面的电子特性。我们的结果表明，铋吸附最有利的位置位于顶部位置，与砷和磷原子形成异二聚体。我们已经证明，在 500 至 700k 的温度范围内，Bi 原子被吸附在 InAs(001) 和 InP(001) 衬底中。这一结果似乎与其他理论和实验结果一致。对于电子特性，我们发现Bi/InAs（001）和Bi/InP（001）表面具有半导体特性，其能带隙分别为0.60 eV和0.98 eV。