The inherently disordered nature of hydrogenated amorphous silicon (a-Si:H) obscures the influence of atomic features on the trapping of holes. To address this, we have created a set of over two thousand ab initio structures of a-Si:H and explored the influence of geometric factors on the occurrence of deep hole traps using density-functional theory. Statistical analysis of the relative contribution of various structures to the trap distribution shows that floating bonds and ionization-induced displacements correlate most strongly with hole traps in our ensemble.
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