超单元
化学气相沉积
氢
钝化
材料科学
硅
碳化硅
兴奋剂
从头算
碳化物
磷
从头算量子化学方法
无机化学
化学
纳米技术
冶金
图层(电子)
光电子学
分子
有机化学
雷雨
海洋学
地质学
作者
T. Hornos,Ádám Gali,R. P. Devaty,W. J. Choyke
摘要
Ab initio supercell calculations have been carried out to investigate the doping of phosphorus in chemical-vapor-deposited (CVD) silicon carbide (SiC) layers. We simulated the CVD conditions by using the appropriate chemical potentials for hydrogen and phosphorus (P). We find that the site selection of P is not affected by the presence of hydrogen, and hydrogen does not practically passivate the P donors. We find that the most abundant defect is P at the Si-site followed by P at the C-site. The calculated concentrations of the P donors and free carriers in CVD grown SiC agree with the experimental findings.
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