Abstract: Cadmium chalcogenide semiconductor, especially doped nanoclusters, have attracted so much concern for their tunability of its electronic properties. Here, the ultra-stable (CdTe)34 core-cage and Ag-doped (CdTe)34 core-cage structure have been investigated by density functional theory. Considering the effect of doping site in Ag-doped (CdTe)34 nanocluster, three possible substitutional sites (S1, S2, S3) are discussed. Based on it, the structural and electrical properties are studied in detail. Indeed, the Ag atom doping affect its original symmetry group and size. Particular attention is paid to the effects of Ag atom doping and substitutional sites. The results show that the Ag-doped (CdTe)34 possess higher stability compared with undoped (CdTe)34 nanocluster, and the stability varies with the different substitutional sites. Furthermore, the energy gap, density of states and charge density distributions have been analyzed, revealing that one new energy level called acceptor level is introduced in the original system. The charge distribution of acceptor level which is between valence band and conduction band, mainly from p-orbital of three Te atoms being around Ag atom and d-orbital of Ag atom. These illustrates metal(Ag atom) doping and substitutional sites are two important factors for its electrical properties.
Keywords: Cadmium telluride; Ag doping; Density functional theory; Structural and electrical properties.
Title: The theoretical investigation of (CdTe)34 and Ag-doped (CdTe)34 nanoclusters
Author: Fengyi Suo, Yonghong Zhang
International Journal of Electrical and Electronics Research
ISSN 2348-6988 (online)
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