Electronically Designed Amorphous Carbon and Silicon

Document Type

Article

Publication Date

7-1-2016

Department

Physics and Astronomy

School

Mathematics and Natural Sciences

Abstract

We present a new approach to modeling materials. We show that Hellmann–Feynman forces associated with gap states may be used to drive the system to a preferred electronic structure that is also a total energy minimum. We use a priori information about the electronic gap to construct realistic models of tetrahedral amorphous carbon and silicon. We show that our method can be used to obtain continuously tunable concentration of tetrahedrally bonded carbon atoms in models of amorphous carbon. The method is carried out in the tight-binding approximation to produce computer-models of amorphous silicon that have fewer structural and optical defects than their conventional MD counterparts. We end by presenting a first test-case for the ab initio (plane-wave LDA) implementation of the method.

Publication Title

physica status solidi (a)

Volume

213

Issue

7

First Page

1653

Last Page

1660

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