A Comparative Study of the Effect of Strain on the Electronic and Optical Properties of Filled and Unfilled Ba8Si46 Type I-clathrate
Year: 2017
Type: article
Abstract: A first principles calculations study is carried out to theoretically investigate the effect of compressive and tensile strains on the structural, electronic and optical properties of type-I guest-free Si46 and barium-filled Ba8Si46 clathrates.The electronic band structure of the unfilled Si46 clathrate revealed a semiconducting behaviour with a quasi-direct band gap of 1.36 eV.Under hydrostatic pressure, the bandgap magnitude of the guest-free Si46 behaves monotonously.For the Ba doped Si46 clathrate (Ba8Si46) structure, the strain has no significant effect on the electronic band structure, while its impact on the optical properties is appreciable.The optical properties, such as the dielectric function and the absorption were computed for different strain variations, which are clearly enhanced for both the unfilled Si46 and Ba-filled Ba8Si46 clathrates when the pressure is 1 GPa in the direction of a compressive state.
Source: Acta Physica Polonica A
Authors: N.A. Mahammedi, R. Belkada, M. Ferhat
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W3200417732