Journal of Optoelectronical Nanostructures، جلد ۵، شماره ۱، صفحات ۱۰۱-۱۲۰
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عنوان انگلیسی Optoelectronical Properties of a Metalloid-Doped B12N12 Nano-Cage
چکیده انگلیسی مقاله Abstract: The opteoelectronical properties of B12N12 nano-cage was investigated in thepresent of some metals by density functional theory (DFT). After the adsorption of atoxic molecule with all complexes, the electronic properties in B11GeN12 nano-cagewere significantly increased. The UV-Vis adsorption and Infrared spectroscopy ofcyanogen chloride over the B11GeN12 have been performed by the time-dependentdensity functional theory (TD-DFT). The increasing of λmax values from the pristineB12N12 to B11GeN12, reveals that B11GeN12 nano-cages can be a suitable structure asoptic sensor for this gas detection. Overall, Because of the crystalline defect, Symmetrydisruption and the changes in the degree of polarization, the semiconductor propertyaffects these nano-cage systems. Finally, the changes of energy of gap (Eg) with asignificant charge transfer from this gas to Ge-doped nano-cage, which lead to changesof conductance of it and render this kind of system sufficient for gas detection.
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نویسندگان مقاله elham tazikeh |
Department of Chemistry, Gorgan Branch, Islamic Azad University, Gorgan, Iran

fatemeh azimi |
Department of Chemistry, Gorgan Branch, Islamic Azad University, Gorgan, Iran

fariborz kaveh |
Department of Chemistry, Gorgan Branch, Islamic Azad University, Gorgan, Iran

majid monajemi |
Department of chemical engineering, Central Tehran Branch, Islamic Azad University, Tehran, Iran

نشانی اینترنتی http://jopn.miau.ac.ir/article_4036_aa36c43386442ef0b5060fb352c80cc0.pdf
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