Fast determination of a polaron mechanism in beryllium-VI polymorphs using LDA-1/2 approach

In this theoretical study, we investigate the polaron mechanism of beryllium chalcogenides (such as BeS, BeSe and BeTe). The calculations of energy gaps and polaron properties are carried out by using a recently developed local-density approximation (LDA)-1/2 self-energy correction scheme. In order to obtain the improved band gap, the electron excitation is interpreted in terms of self-consistent-field approach for infinite systems. In this respect, we obtained accurate results for the fundamental band gap, effective polar field, deformation energy, Fröhlich coupling parameter, and polaron diffusion constant. Thus, our energy gap results are analogous to those obtained with a “state-of-the-art” GW approach, with less computational effort as the common DFT/LDA. This revised study provides promising impetus for atomic calculations of the polaron mobility to macroscopic scale.