The major challenge of black phosphorus (BP) is its fast-oxidative degradation in air. Organic covalent chemical modification of BP flakes could suppress the chemical degradation. Here we focus on the effects of covalent chemical modification on the electronic structures of single layer BP. We employed the state-of-the-art first principles GW method, which is based on the many body green functions, to study the covalent modification of single layer BP by forming P–C bonds. Our results show that the functional group chemisorbed at perfect lattice site results in deep in-gap state, which may deteriorate its performance, while the P–C bonds forming at single vacancies are electrically inactive. In addition, our results show that functional groups at low concentration would be preferably chemisorbed at single vacancies. At high concentration, functional groups would lead to the breaking of P–P bonds, and hence, oxygen impurity will easily insert in the interstitial position. Finally...

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基于多体扰动理论的GW计算研究单层黑磷的共价官能化

黑磷（BP）的主要挑战是其在空气中的快速氧化降解。BP薄片的有机共价化学修饰可以抑制化学降解。在这里，我们关注共价化学修饰对单层BP电子结构的影响。我们采用了基于许多人体绿色功能的先进的第一性原理GW方法，以研究通过形成P–C键对单层BP进行的共价修饰。我们的结果表明，在完美晶格位点化学吸附的官能团会形成深的间隙状态，这可能会降低其性能，而在单个空位处形成的P–C键却是电惰性的。另外，我们的结果表明，低浓度的官能团最好在单个空位上被化学吸附。在高浓度下 官能团会导致P-P键断裂，因此，氧杂质很容易插入间隙位置。最后...