Electronic structure models of phosphorus δ-doped silicon
Electronic structure models of phosphorus δ-doped silicon
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DOI：
10.1103/physrevb.79.033204
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发表时间：
2009-01-01
影响因子：
3.7
通讯作者：
McKenzie, David R.
中科院分区：
文献类型：
--
作者：
Carter, Damien J.;Warschkow, Oliver;McKenzie, David R.
我们报告了磷δ掺杂硅的密度泛函理论处理。使用具有多达 800 个原子的大型不对称晶胞，我们获得了第一原理掺杂势、能带能量和供体电子分布。对价电子和供体电子的明确且非经验的描述改进了该系统的先前模型。使用均匀的能带对准偏移可以充分捕获较小系统中重叠δ掺杂电势的影响。
We report a density-functional theory treatment of phosphorus delta-doped silicon. Using large asymmetric unit cells with up to 800 atoms, we obtain first-principles doping potentials, band energies, and donor-electron distributions. The explicit and nonempirical description of both valence and donor electrons improves upon previous models of this system. The effects of overlapping delta-doping potentials in smaller systems are adequately captured using a uniform band alignment shift.