The potential of semiconductors assembled from nanocrystals (NC semiconductors) has been demonstrated for a broad array of electronic and optoelectronic devices, including transistors, light emitting diodes, solar cells, photodetectors, thermoelectrics, and phase charge memory cells. Despite the commercial success of nanocrystals as optical absorbers and emitters, applications involving charge transport through NC semiconductors have eluded exploitation due to the inability for predictive control of their electronic properties. Here, we perform large-scale, ab-initio simulations to understand carrier transport, generation, and trapping in NC-based semiconductors from first principles. We use these findings to build the first predictive model for charge transport in NC semiconductors, which we validate experimentally. Our work reveals that we have been thinking about transport in NC semiconductors incorrectly. Our new insights provide a path for systematic engineering of NC semiconductors, which in fact offer previously unexplored opportunities for tunability not achievable in other semiconductor systems.
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