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The theoretical study of grain boundaries (GBs) in polycrystallinesemiconductors is currently stalemated by their complicated nature, which isdifficult to extract from any direct experimental characterization. Usually,coincidence-site-lattice (CSL) models are constructed simply by aligning twosymmetric planes, ignoring various possible reconstructions. Here, we propose ageneral self-passivation rule to determine the low-energy GB reconstruction,and find new configurations for the CdTe sigma3 (112) GBs. First-principlescalculations show that it has lower formation energies than the prototype GBsadopted widely in previous studies. Surprisingly, the reconstructed GBs showself-passivated electronic properties without deep-level states in the bandgap. Based on the reconstructed configurations, we revisited the influence ofCdCl2 post-treatment on the CdTe GBs, and found that the addition of both Cdand Cl atoms in the GB improves the photovoltaic properties by promotingself-passivation and inducing n-type levels, respectively. The present studyprovides a new route for further studies of GBs in covalent polycrystallinesemiconductors and also highlights that previous studies on the GBs ofmultinary semiconductors which are based on the unreconstructed prototype GBmodels, should be revisited.

Novel Self-passivation Rule and Structure of CdTe sigma3 (112) Grain Boundary