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 ZnnSen (n=1~13) nanoclusters has been geometrically optimized to get the lowest energy constructions of ZnnSen (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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