Sculpting the band gap: a computational approach.
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 that yield desired electronic density of states. Using tight-binding models, we show that this approach may 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. The models are validated with plane-wave density functional calculations.
Department of Physics and Astronomy, Clippinger Laboratories Ohio University, Athens, OH 45701.
Kiran
K
Prasai
Department of Physics and Astronomy, The University of Southern Mississippi, Hattiesburg, MS 39406.
Parthapratim
P
Biswas
Department of Physics and Astronomy, Clippinger Laboratories Ohio University, Athens, OH 45701.
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