A DFT study of structural, electrical, and thermodynamical properties of Sc, Ti, V doped ring Beryllium Oxide (BeO)n (n = 3–5) nanoclusters
Source abstract
Abstract
The geometric, electronic, and thermodynamic properties of ring-shaped beryllium oxide (BeO)n (n = 3–5) clusters along with changes in these characteristics after doping with transition metals—scandium, titanium, and vanadium—have been investigated based on density functional theory (B3LYP/LanL2DZ) calculations. It has been observed that ring-shaped (BeO)n (n = 3–5) clusters have become more stable and effective due to doping with transition metals, and this stability is better for the bigger clusters. In addition, from the IR spectroscopy analysis, it has been observed that both the pristine and doped clusters are formed naturally as there is no imaginary frequency found in these clusters. From the analysis of electronic properties, it has been found that the bandgap drastically reduces after doping in these clusters and shows semiconductivity. Therefore, these doped clusters could be suitable for different high-tech applications in the semiconductor industries.
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Research context
OpenAlex topics: nanoparticles nucleation surface interactions · Optical properties and cooling technologies in crystalline materials · Advanced Chemical Physics Studies
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Affiliations
Department of Physics, Dhaka University of Engineering and Technology 1 , Gazipur, Dhaka, Bangladesh
Department of Physics, Jahangirnagar University 2 , Savar, Dhaka, Bangladesh
Department of EEE, Green University of Bangladesh 3 , Kanchan, Rupganj, Narayanganj, Dhaka, Bangladesh
Department of Physics, Florida Institute of Technology 4 , Melbourne, Florida 32901, USA
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