| Abstract Scope |
The quest for materials with desired optimized electronic properties is an ongoing challenge. Unfortunately, the current process relies heavily on trial-and-error approaches, which are both time-consuming and expensive. However, there is an alternative: computer simulation. This approach offers a practical, affordable, and intuitive way to design materials. One such method is GAP sculpting [1], which determines atomic coordinates to create a structural model with a predefined optical gap. This is an essential factor for electronic properties. In this talk, we explore the use of GAP sculpting to optimize metallization, inspired by ref. [2]. We apply this approach to carbon-metal composites and systems with hopping conduction, including silicon suboxides. We explore hybrid density functionals for these calculations
References:
[1] K. Prasai, P. Biswas and D. A. Drabold, Scientific Reports, 5 15522 (2015).
[2] K. Prasai, G. Chen and D. A. Drabold, Phys. Rev. Materials 1 015603 (2017) |