论文标题
单层和双层磷烯中的天然点缺陷
Native Point Defects in Mono-- and Bi--layer Phosphorene
论文作者
论文摘要
我们研究了单层和双层磷烯中固有点缺陷，空缺和自相关的稳定性和电子特性。我们使用\ textIt {ab intio}密度功能理论（DFT）和GW近似电子自我能量来计算这些缺陷的形成能，准粒子缺损状态和电荷过渡水平（CTL）。使用DFT + GW两种形式主义在单层磷烯中研究间隙，我们表明，通过静电校正，CTL可以可靠地计算。我们的计算表明，所有天然点缺陷在中性状态下的形成能低0.9-1.6 eV。此外，我们发现磷烯中的空位表现为一种受体样缺陷，可以解释磷酸中的P型电导率。另一方面，间质可以显示受体和捐助者样的行为。
We study the stability and electronic properties of intrinsic point defects, vacancy and self-interstitial, in mono- and bi-layer phosphorene. We calculate the formation energies, quasiparticle defect states and charge transition levels (CTLs) of these defects using \textit{ab initio} density functional theory (DFT) and GW approximation to the electron self-energy. Using the DFT + GW two paths formalism for studying interstitial in monolayer phosphorene, we show that with the inclusion of electrostatic corrections CTLs can be calculated reliably. Our calculations show that all the native point defects have low formation energies 0.9-1.6 eV in neutral state. Furthermore, we find that vacancy in phosphorene behaves as an acceptor-like defect which can explain the p-type conductivity in phosphorene. On the other hand, interstitial can show both acceptor- and donor-like behaviour.
