Theoretical Study on Multiple Exciton Generation of Si6X(X=Cu,Ag and Au) Clusters

doi:10.19596/j.cnki.1001-246x.7751

Abstract

Abstract: Multiple exciton generation (MEG) of Si₆X(X=Cu, Ag and Au) clusters is investigated by using symmetry adapted cluster theory with configuration interaction and pseudo potential LANL2DZ basis set. Before MEG calculations, geometrical structures of clusters are optimized and their energy stabilities are confirmed by frequency analysis based on density functional theory method and all-electron double zeta valence quality plus polarization functions primary basis sets DZP-DKH. It indicates that double exciton is found dominating component and MEG of clusters appear in visible range although the strong part is in ultraviolet light range, which provides information for potential materials utilizing MEG to harvest energy of solar light.

Key words: multiple exciton generation, configuation interaction, cluster, solar light

CLC Number:

O488

GAO Feng, YANG Chuanlu, WANG Meishan, MA Xiaoguang, LIU Wenwang. Theoretical Study on Multiple Exciton Generation of Si₆X(X=Cu,Ag and Au) Clusters[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2018, 35(3): 357-364.

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Theoretical Study on Multiple Exciton Generation of Si₆X(X=Cu,Ag and Au) Clusters

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