کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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5366714 | 1388353 | 2006 | 6 صفحه PDF | دانلود رایگان |

We present a first-principles theoretical study of the atomic geometry and electronics states of the InP(1â1â1)A surface under In- and P-rich conditions. The In-rich surface, characterised by an In vacancy per unit (2Ã2) cell, obeys the electron counting rule (ECR) and is semiconducting. Under P-rich conditions we have considered two surface reconstructions: (2Ã2) with 3/4 monolayer (ML) P coverage and (3Ã3) with 1âML coverage. In complete agreement with a recent experimental work by Li et al., it is found that the (3Ã3) reconstruction is more stable than the (2Ã2) reconstruction. However, the (3Ã3) reconstruction has a metallic band structure and thus does not satisfy the ECR. The stability of this reconstruction is explained to arise from a competition between the ECR and a significant elastic deformation in the surface region. We confirm the suggestion by Li et al. that this surface can be passivated both chemically as well as electronically with 1/4âML coverage of hydrogen.
Journal: Applied Surface Science - Volume 252, Issue 21, 31 August 2006, Pages 7678-7683