Étude des propriétés électronique des matériaux de basse dimensionnalité

Abstract

The structural and electronic properties of Si and Ge and the SixGe1−x alloy in the hexagonal structure in its 3D and 2D form have been stu died by the linearised full potential augmented plane wave (LAPW) method, within the framework of the density functional theory (DFT) implemented in the Wien2k code version 2021, The exchange-correlation energy is calculated according to the generalized gradient approxi mation GGA parameterized by Perdew, Burke and Ernzerhof (PBE) using also the Becke-Johnson approximation modified by Tran and Blaha (TB-MB) to improve the calculation of the electronic energy gap of the band structure compared to the results of other calculations. +