Density functional theory (DFT) calculations are performed to study the localizations of the wave functions at donor and acceptor ground states in the P–B codoped silicon (Si) nanostructures. In bulk Si, the wave function extension at the ground state is characterized by the Bohr radius, which is significantly reduced in Si nanostructures due to quantum confinement. I show that, in addition to quantum confinement, the P–B codoping further localizes the electron wave function at the dopant site by the charge transfer between the P-donor and the B-acceptor. On the other hand, proximity between the P-donor and B-acceptor delocalizes the electron wave function at the dopant ground state. This effect becomes dominant when the P–B separation approaches direct coupling, suggesting the importance of P–B distance in nanoscale P–B codoped Si nanostructures in controlling the optical and electronic properties.

中文翻译：

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P-B 共掺杂硅纳米结构中施主基态和受主基态的从头算研究


进行密度泛函理论 (DFT) 计算来研究 P-B 共掺杂硅 (Si) 纳米结构中施主基态和受主基态波函数的局域化。在块体硅中，基态的波函数扩展以玻尔半径为特征，由于量子限制，玻尔半径在硅纳米结构中显着减小。我表明，除了量子限制之外，P-B 共掺杂还通过 P 施主和 B 受主之间的电荷转移进一步将电子波函数局域化在掺杂位点。另一方面，P 施主和 B 受主之间的接近使掺杂剂基态的电子波函数离域。当 P-B 分离接近直接耦合时，这种效应变得占主导地位，这表明纳米级 P-B 共掺杂 Si 纳米结构中 P-B 距离在控制光学和电子性能方面的重要性。