%A Wenbo Li(李文波), Ling Li(李玲), Fangfang Wang(王方方), Liu Zheng(郑柳), Jinghua Xia(夏经华), Fuwen Qin(秦福文), Xiaolin Wang(王晓琳), Yongping Li(李永平), Rui Liu(刘瑞), Dejun Wang(王德君), Yan Pan(潘艳), Fei Yang(杨霏) %T Passivation effects of phosphorus on 4H-SiC (0001) Si dangling bonds: A first-principles study %0 Journal Article %D 2017 %J Chin. Phys. B %R 10.1088/1674-1056/26/3/037104 %P 37104-037104 %V 26 %N 3 %U {https://cpb.iphy.ac.cn/CN/abstract/article_119453.shtml} %8 2017-03-05 %X 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.