Structural characterization of III–V zinc blende compound semiconductors using Monte Carlo simulations

In literature, molecular dynamics (MD) has been used extensively to study III–V compound semiconductors using the Abell–Tersoff potential. We performed Monte Carlo (MC) simulations in the isothermal–isobaric ensemble, with the potential parameters optimized for use with MD, to predict the properties and compare the two simulation techniques. The structural properties predicted include lattice constants, linear thermal expansion coefficients, nearest neighbour and next nearest neighbour bond lengths as well as bond angles. MC predicted lattice constants are in excellent agreement with that determined from experiments and from MD. The predicted properties indicate that at 1 bar and 300 K, the compound semiconductors show insignificant deviations from the perfect tetrahedral structure.