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论文类型：期刊论文

发表时间：2017-03-01

发表刊物：CHINESE PHYSICS B

收录刊物：SCIE、EI

卷号：26

期号：3

ISSN号：1674-1056

关键字：phosphorus passivation; silicon carbide; near interface traps; surface phase diagram

摘要：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.