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Passivating Grain Boundaries in Polycrystalline CdTe.

ABSTRACT: Using first-principles density functional calculations, we investigate the structure and properties of three different grain boundaries (GBs) in the solar absorber material CdTe. Among the low ∑ value symmetric tilt GBs ∑3 (111), ∑3 (112), and ∑5 (310), we confirm that the ∑3 (111) is the most stable one but is relatively benign for carrier transport as it does not introduce any new states into the gap. The ∑3 (112) and ∑5 (310) GBs, however, are detrimental due to gap states induced by Te-Te and Cd-Cd dangling bonds. We systematically investigate the segregation of O, Se, Cl, Na, and Cu to the GBs and associated electronic properties. Our results show that co-doping with Cl and Na is predicted to be a viable approach passivating all gap states induced by dangling bonds in CdTe.

SUBMITTER: Tong CJ

PROVIDER: S-EPMC7011774 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature

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Passivating Grain Boundaries in Polycrystalline CdTe.

Tong Chuan-Jia CJ McKenna Keith P KP

The journal of physical chemistry. C, Nanomaterials and interfaces 20190912 39

Using first-principles density functional calculations, we investigate the structure and properties of three different grain boundaries (GBs) in the solar absorber material CdTe. Among the low ∑ value symmetric tilt GBs ∑3 (111), ∑3 (112), and ∑5 (310), we confirm that the ∑3 (111) is the most stable one but is relatively benign for carrier transport as it does not introduce any new states into the gap. The ∑3 (112) and ∑5 (310) GBs, however, are detrimental due to gap states induced by Te-Te an ...[more]

PMID: 32064017

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