Exploring the Size Dependence of Structural, Electronic, Mechanical and Transport Properties of Hexagonal BAs Nanowire
The structural stability, electronic, mechanical and transport properties of Boron Arsenide (BAs) nanowires of different size with hexagonal cross section has been analyzed by using density functional theory based first principle approach. For computations, Generalized Gradient Approximation (GGA) with revised Perdew, Burke and Ernzerh of type (rPBE) parameterization is used. Stability has been analyzed in terms of binding energy by optimizing the structures for lattice parameters using total energy minimization approach. In findings, BAs nanowire with larger cross section is found to be more stable among the sizes considered for present study. The variation in the conducting ability of the nanowire with diameter was studied with help of band structure and density of states calculations. Further, the mechanical and transport properties have been studied for different cross sections of the hexagonal BAs Nanowire.
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Document Type: Research Article
Publication date: September 1, 2015
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