Electronic Properties and Growth of Thin Film Diamond

对薄膜金刚石的电子特性和生长进行了全面的理论研究。它将采用电子结构和从头算分子动力学方法来研究a)金刚石薄膜的新生长过程和b)金刚石的掺杂。生长部分的主要焦点将是导致金刚石原子层外延的机制和低压CVD生长的速率限制步骤。杂质和缺陷部分将集中于n型掺杂以及通过添加大量杂质来改变金刚石和石墨之间热力学平衡的可能性。

A comprehensive theoretical investigation of the electronic properties and growth of thin film diamond is proposed. It will employ electronic structure and ab-initio molecular dynamics methods to study a) novel growth processes for diamond thin films and b) doping of diamond. The main focus of the growth part will be on mechanism leading to Atomic Layer Epitaxy for diamond and the rate=limiting steps in low pressure CVD growth. The impurities and defect part will concentrate on n type doping and on the possibility of altering the thermodynamic balance between diamond and graphite by an addition of a substantial amount of impurities.