تفاصيل الوثيقة

نوع الوثيقة : مقال في مجلة دورية 
عنوان الوثيقة :
Ab initio calculations of surface structure and electronic properties caused by adsorption of Ca atoms on a Si(1 1 0) surface
Ab initio calculations of surface structure and electronic properties caused by adsorption of Ca atoms on a Si(1 1 0) surface
 
الموضوع : فيزياء 
لغة الوثيقة : الانجليزية 
المستخلص : The adsorption of Ca metals onto a Si(1 1 0) surface has been theoretically investigated by first-principle total-energy calculations. We employed a local density approximation of the density functional theory as well as a pseudopotential theory to study the atomic and electronic properties of the Ca/Si(1 1 0) structure. The (1×1) and (2×1) surface structures were considered for Ca coverages of 0.5 and 0.25 ML, respectively. It is found that the (1×1) phase is not expected to occur even for rich Ca regime. It was found that Ca adatoms are adsorbed on top of the surface and form a bridge with the uppermost Si atoms. The most stable structure of Ca/Si(1 1 0)(2×1) surface produces a semiconducting surface band structure with a direct band gap that is slightly smaller than that of the clean surface. We have observed one filled and two empty surface states in the gap region. These empty surface states originated from the uppermost Si dangling bond states and the Ca 4s states. Furthermore, the CaSi bonds have an ionic nature with almost complete charge transfer from Ca to the surface Si atoms. The structural parameters of the ground state atomic configuration are detailed and compared with the available results of metal-adsorbed Si(1 1 0) surface, Ca/Si(0 0 1), and Ca/Si(1 1 1) structures. 
ردمد : 0921-4526 
اسم الدورية : Physica B: Condensed Matter 
المجلد : 406 
العدد : 10 
سنة النشر : 1432 هـ
2011 م 
نوع المقالة : مقالة علمية 
تاريخ الاضافة على الموقع : Wednesday, February 15, 2012 

الباحثون

اسم الباحث (عربي)اسم الباحث (انجليزي)نوع الباحثالمرتبة العلميةالبريد الالكتروني
علي زين الزهرانيAlZahrani, Ali Zباحثدكتوراهalizain2000@hotmail.com

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اسم الملفالنوعالوصف
 32297.pdf pdfAbstract

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