First principles study of structural, phonons and thermal properties of BN and AlN nanosheets

In this paper the structural properties, phonons dispersion and the temperature dependence specific heat ofBN and AlN nanosheets are investigated. The phonons spectrum, phonon density of states and thermodynamic propertiesare presented by employing density functional perturbation theory (DFPT) and using generalized gradient approximation(GGA). The calculated frequency band gap for BN and AlN nanosheets is 1. 53

کلیدواژه ها:

nanosheet ، AlN ، BN ، phonon