Theoretical Investigation of Molecular and Lattice Dynamical Behaviour of GaP (111) Surface for Optoelectronic Device Applications

摘要

The major concentration of this research paper is focused on the molecular dynamics of the clean cleaved GaP (111) surfaces. The complete MD simulations are performed using VNL-ATK software packages. Our investigations are based on the Tersoff potentials using ATK-Classic. The structural,Elastic and vibrational properties are calculated and found to be in good agreement with available experimental other theoretical results. The results reported in this research paper suggest further application of GaP (111) surface over GaP bulk for LEDs and other optoelectronic device applications.