Phonon and thermal properties of GaP bulk and nanosheet: An ab initio study

Using first-principles calculations, we have investigated the phonon spectrum and thermal properties of GaP bulk and nanosheet. The results of phonon dispersion curves and phonon density of states are reported in the frame work of the Density Functional Perturbation Theory (DFPT). The frequency band gap observed for both state of GaP bulk and nanosheet. The calculated frequency band gap for GaP bulk is 71 cm-1 and for GaP nanosheet is 111 cm-1. Specific heat capacity of the GaP bulk and nanosheet at different temperatures were compared in the harmonic and quasi-harmonic approximations. Our calculations show that the heat capacity of GaP bulk is greater than of GaP nanosheet

Keywords:

GaP bulk and nanosheet , Density Functional Perturbation Theory , Phonon spectrum , Thermal properties