Phonon band structure of porous Ge from ab initio supercell calculation

Abstract

The phonon band structures for porous Ge (PGe) are performed by means of full ab initio calculations. The supercell technique is used and ordered pores are produced by removing columns of Ge atoms from their crystalline structures. The nanostructures are fully relaxed in order to obtain the minimum energy and avoid negative frequencies derived from instabilities of the system. The phonon dispersion and phonon density of states were studied using the Density Functional Theory through the finite displacement algorithm. The results show for the dehydrogenated PGe case a notable shift of the highest optical mode towards lower frequencies with respect to the bulk crystalline Ge. This fact is in agreement with the experimental data such as Raman scattering.