The Effect of Oxygen in ∑3(114) CulnSe2 Grain Boundary

Chun Bao Feng; Jin Lan Nie; Xiao Tao Zu

doi:10.4028/www.scientific.net/AMR.645.105

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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 645The Effect of Oxygen in ∑3(114) CulnSe2 Grain...

The Effect of Oxygen in ∑3(114) CulnSe₂ Grain Boundary

Abstract:

Using density functional theory calculation, we show that oxygen (O) exhibits an interesting effect in CuInSe2. The Se atoms with dangling bonds in a Se-rich ∑3 (114) grain boundary (GB) create deep gap states due to strong interaction between Se atoms. However, when such a Se atom is substituted by an O atom, due to their smaller atomic size and stronger electronegativity, the deep gap states are shifted to lower energy regions close or even below the top of the valence band, which is beneficial to CuInSe2 solar cell.

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Advanced Materials Research (Volume 645)

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105-108

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.645.105

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Online since:

January 2013

Authors:

Chun Bao Feng, Jin Lan Nie, Xiao Tao Zu

Keywords:

CuInSe₂, DFT Calculation, Gap State, Grain Boundary

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