Defect studies in small CdTe clusters |
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Authors: | Somesh Kr Bhattacharya Anjali Kshirsagar |
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Institution: | (1) Advanced Photonics Center, School of Electronic Science and Engineering, Southeast University, Nanjing, 210096, China; |
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Abstract: | We study Cd vacancy formation in prototype stoichiometric and non-stoichiometric
CdTe clusters with and without
passivation. For certain clusters like Cd13Te16,
vacancy leads to severe distortion of the geometry due to propagation
of defect. Annealing of the vacancy out of the cluster is observed in all unpassivated clusters.
Passivated clusters retain their initial geometry and
vacancy induced structural distortions are not seen in
these clusters since the defect gets localized. Vacancy also induces
intragap states. However, it was observed that
the passivation of the dangling bonds created by the vacancy removes the
intragap states. In an attempt to have CdTe clusters with extrinsic carriers,
we substituted a Cd atom by its adjacent atoms Pd/Ag/In/Sn in these CdTe clusters.
Substitutional doping of Cd by metal atoms increases the stability of unpassivated
clusters. For certain clusters, metal atom doping leads to a half-metallic character.
Pd/Ag-doped clusters are p-type semiconductors whereas In-doped clusters are n-type
semiconductors. Sn doping in these clusters does not result in n-type semiconductors. |
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Keywords: | |
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