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首页> 外文会议>Gettering and defect engineering in semiconductor technology XVI >Ab-initio study of MgSe self-interstitial (Mg_i and Se_i).
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Ab-initio study of MgSe self-interstitial (Mg_i and Se_i).

机译：从头开始研究MgSe自填隙（Mg_i和Se_i）。

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摘要

We present detailed calculations of formation and thermodynamics transition state energies of Mg_i and Se_i interstitial defects in MgSe using generalized gradient approximation (GGA) and local density approximation (LDA) functional in the frame work of density functional theory (DFT). For both LDA and GGA the formation energies of Mg_i and Se_i are relatively low in all the configurations. The most stable Se interstitial was the tetrahedral (T) configuration having lower formation energy than the decagonal (D) configuration. The Mg_i and Se_i defect introduced transition state levels that had either donor or acceptor levels within the band gap. Se_i acts as a donor or an acceptor and creates levels that were either deep or shallow depending on the configuration. Se_i exhibit negative-U properties and show charge states metastability in the D configuration. Mg_i acts as only shallow donor (+2/ +1) in both T and D configurations, in addition we pointed out the role of Mg_i as electrically activating donor.
机译：我们在密度泛函理论（DFT）的框架中，使用广义梯度逼近（GGA）和局部密度逼近（LDA）函数，对MgSe中Mg_i和Se_i间隙缺陷的形成和热力学过渡态能量进行了详细计算。对于LDA和GGA而言，Mg_i和Se_i的形成能在所有配置中都相对较低。最稳定的Se间隙为四面体（T）构型，其形成能低于十边形（D）构型。 Mg_i和Se_i缺陷引入的过渡态能级在带隙内具有供体或受体能级。 Se_i充当捐助者或接受者，并根据配置创建深浅的层次。 Se_i表现出负U特性，并在D构型中表现出电荷状态亚稳性。 Mg_i在T和D构型中仅充当浅施主（+ 2 / + 1），此外，我们还指出了Mg_i作为电激活施主的作用。

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