Theoretical investigation of structural and electronic properties of nanowire
Faculty of Engineering, Department of Computer Engineering, Bolu Abant İzzet Baysal University, 14280, Bolu, Turkey
2 Physics Department, Gebze Technical University, 41400, Gebze, Kocaeli, Turkey
Accepted: 10 May 2020
Published online: 2 June 2020
We investigated electronic and structural properties of nanowire by first-principle calculations. The optimum adsorption position of Li on was found to be the bridge position by comparing the total energies of the adsorbed structures. We constructed nanowire by using Li adsorbed on at the bridge position as the building block. The nanowire has two local equilibriums at and 8.4 Å and shows ductile behavior under mechanical stress since the system utilizes all adsorption positions to relieve the strain. The on-top adsorption is observed in over-stretched nanowires while the pentagon site is preferred in over-compressed nanowires. In view of its flexible structure, may be incorporated in a matrix without inducing strain. The system is semiconductor with energy gap values eV for both equilibrium lattice values. Since the highest occupied band becomes unoccupied for minority spin, spin polarization of per formula unit is observed. may be utilized as the building block of magnetic semiconductors.
© Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2020