论文标题
大型纳米晶体中的掺杂剂水平使用随机最佳调谐范围分离的混合密度理论
Dopant levels in large nanocrystals using stochastic optimally tuned range-separated hybrid density functional theory
论文作者
论文摘要
我们应用了最佳调谐范围分离的混合功能的随机版本，以洞悉实验相关尺寸的P-和B-掺杂的Si纳米晶体的电子性质。我们表明，我们可以使用范围分离参数来计算未掺杂的系统来计算掺杂剂激活能的准确结果。我们将这种策略应用于调整功能，以研究杂交功能水平直径高达2.5 nm的掺杂的纳米晶体。在这种限制方案中，P和B-培养剂具有较大的激活能量，并且具有强烈的位置状态，这些状态位于能量差距内。结构弛豫对B取代的掺杂剂起着更大的作用，当B掺杂剂在纳米晶表面附近时，激活能的增加。
We apply a stochastic version of an optimally tuned range-separated hybrid functional to provide insight on the electronic properties of P- and B- doped Si nanocrystals of experimentally relevant sizes. We show that we can use the range-separation parameter for undoped systems to calculate accurate results for dopant activation energies. We apply this strategy for tuning functionals to study doped nanocrystals up to 2.5 nm in diameter at the hybrid functional level. In this confinement regime, the P- and B- dopants have large activation energies and have strongly localized states that lie deep within the energy gaps. Structural relaxation plays a greater role for B-substituted dopants and contributes to the increase in activation energy when the B dopant is near the nanocrystal surface.
