The effect of phosphorus passivation on 4H-SiC（0001） silicon （Si） dangling bonds is investigated using ab initio atomistic thermodynamic calculations. Phosphorus passivation commences with chemisorption of phospho...The effect of phosphorus passivation on 4H-SiC（0001） silicon （Si） dangling bonds is investigated using ab initio atomistic thermodynamic calculations. Phosphorus passivation commences with chemisorption of phosphorus atoms at high-symmetry coordinated sites. To determine the most stable structure during the passivation process of phosphorus, a surface phase diagram of phosphorus adsorption on SiC （0001） surface is constructed over a coverage range of 1/9-1 monolayer （ML）. The calculated results indicate that the 1/3 ML configuration is most energetically favorable in a reasonable environment. At this coverage, the total electron density of states demonstrates that phosphorus may effectively reduce the interface state density near the conduction band by removing 4H-SiC （0001） Si dangling bonds. It provides an atomic level insight into how phosphorus is able to reduce the near interface traps.展开更多
基金Project supported by the National High Technology Research and Development Program of China(Grant No.2014AA052401)the National Natural Science Foundation of China(Grant No.61474013)the National Grid Science&Technology Project,China(Grant No.5455DW150006)
文摘The effect of phosphorus passivation on 4H-SiC（0001） silicon （Si） dangling bonds is investigated using ab initio atomistic thermodynamic calculations. Phosphorus passivation commences with chemisorption of phosphorus atoms at high-symmetry coordinated sites. To determine the most stable structure during the passivation process of phosphorus, a surface phase diagram of phosphorus adsorption on SiC （0001） surface is constructed over a coverage range of 1/9-1 monolayer （ML）. The calculated results indicate that the 1/3 ML configuration is most energetically favorable in a reasonable environment. At this coverage, the total electron density of states demonstrates that phosphorus may effectively reduce the interface state density near the conduction band by removing 4H-SiC （0001） Si dangling bonds. It provides an atomic level insight into how phosphorus is able to reduce the near interface traps.
