Document Details

Document Type : Article In Journal 
Document Title :
Theoretical investigation of atomic structure and electronic properties of Ca/Si(110)-(2 × 1) reconstruction
Theoretical investigation of atomic structure and electronic properties of Ca/Si(110)-(2 × 1) reconstruction
 
Subject : Physics 
Document Language : English 
Abstract : We have presented first-principles total-energy calculations for the adsorption of Ca metals onto a Si(110) surface. The density functional method was employed within its local density approximation to study the atomic and electronic properties of the Ca/Si(110) structure. We considered the (1 × 1) and (2 × 1) structural models for Ca coverages of 0.5 monolayer (ML) and 0.25 ML, respectively. Our total-energy calculations indicate that the (1 × 1) phase is not expected to occur. It was found that Ca adatoms are adsorbed on top of the surface and form a bridge with the uppermost Si atoms. The Ca/Si(110)-(2 × 1) produces a semiconducting surface band structure with a direct band gap that is slightly smaller than that of the clean surface. One filled and two empty surface states were observed in the gap; these empty surface states originate from the uppermost Si dangling bond states and the Ca 4 s states. It is found that the Ca-Si bonds have an ionic nature and complete charge being transferred from Ca to the surface Si atoms. Finally, the key structural parameters of the equilibrium geometry are detailed and compared with the available results for metal-adsorbed Si(110) surface, Ca/Si(001), and Ca/Si(111) structures. 
ISSN : 0040-6090 
Journal Name : Thin Solid Films 
Volume : 519 
Issue Number : 16 
Publishing Year : 1432 AH
2011 AD 
Article Type : Article 
Added Date : Wednesday, February 15, 2012 

Researchers

Researcher Name (Arabic)Researcher Name (English)Researcher TypeDr GradeEmail
علي زين الزهرانيAlZahrani, Ali ZResearcherDoctoratealizain2000@hotmail.com

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