Investigation on Stability and Optical Properties of ZnnSen(n=1~13) Nanocluster in CIGS-ZnSe Heterojunction Interface

Liang Yan Chen; Chao Fang

doi:10.4028/www.scientific.net/AMR.953-954.991

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 953-954Investigation on Stability and Optical Properties...

Investigation on Stability and Optical Properties of Zn_nSe_n(n=1~13) Nanocluster in CIGS-ZnSe Heterojunction Interface

Abstract:

ZnSe cluster is the main form of growth mechanism in CuInGaSe based solar cells as the buffer layer and the building blocks for larger bulk ZnSe materials as well. With the generalized gradient approximation in first principle all-electron calculations, a number of configurations and structural isomers of Zn_nSe_n (n=1~13) nanoclusters has been geometrically optimized to get the lowest energy constructions of Zn_nSe_n (n=1~13). Second-order energy difference were applied to investigate the stability of small ZnSe nanoclusters. And the nanocage Zn₁₂Se₁₂ cluster has been identified to be in rather stable state and can be the building block of larger ZnSe nanoclusters materials. Energy gap between lowest unoccupied molecular orbital and the highest occupied molecular orbital, Infrared Spectroscopy have also been investigated for further study on size and optical properties through testing methods.

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Advanced Materials Research (Volumes 953-954)

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991-994

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https://doi.org/10.4028/www.scientific.net/AMR.953-954.991

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Online since:

June 2014

Authors:

Liang Yan Chen, Chao Fang

Keywords:

Building Blocks, Optical Property, Stability, ZnSe Nanoclusters

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