Diameter and strain dependent structural, electronic and optical properties of gallium phosphide nanowires

摘要

The present study has attempted to investigate the structural, electronic, and optical properties of wurtzite gallium phosphide nanowires by the state-of-the-art Density Functional Theory. The influence of confinement and uniaxial compressive strain on the system properties is studied for understanding the relationship between external strain and corresponding transport mechanism. The electronic band structure of the nanowire (～1 nm) when computed revealed an indirect nature of the band gap that got significantly reduced on increasing the uniaxial compressive strain. Indirect to direct band gap transition is observed when the diameter of the nanowire is increased from ～1 nm to ～3 nm. The complex di-electric function computed for analyzing the optical response validates the importance of gallium phosphide nanowires for optoelectronic applications.