Materials with optimized band gap are needed in many specialized applications. In this work, we demonstrate that Hellmann-Feynman forces associated with the gap states can be used to find atomic coordinates with a desired electronic density of states. Using tight-binding models, we show that this approach can be used to arrive at electronically designed models of amorphous silicon and carbon. We provide a simple recipe to include a priori electronic information in the formation of computer models of materials, and prove that this information may have profound structural consequences. An additional example of a graphene nanoribbon is provided to demonstrate the applicability of this approach to engineer 2-dimensional materials. The models are validated with plane-wave density functional calculations.
@article{arxiv.1506.04403,
title = {Sculpting the band gap: a computational approach},
author = {Kiran Prasai and Parthapratim Biswas and D. A. Drabold},
journal= {arXiv preprint arXiv:1506.04403},
year = {2015}
}
Comments
Submitted to Physical Review Letters on June 12, 2015