Physics Commons^™

Disorder By Design: A Data-Driven Approach To Amorphous Semiconductors Without Total-Energy Functionals, Dil K. Limbu, Stephen R. Elliott, Raymond Atta-Fynn, Parthapratim Biswas

Faculty Publications

X-ray diffraction, Amorphous silicon, Multi-objective optimization, Monte Carlo methods. This paper addresses a difficult inverse problem that involves the reconstruction of a three-dimensional model of tetrahedral amorphous semiconductors via inversion of diffraction data. By posing the material-structure determination as a multiobjective optimization program, it has been shown that the problem can be solved accurately using a few structural constraints, but no total-energy functionals/forces, which describe the local chemistry of amorphous networks. The approach yields highly realistic models of amorphous silicon, with no or only a few coordination defects (≤1%), a narrow bond-angle distribution of width 9–11.5°, and an electronic gap …