Ab initio quantum transport in AB-stacked bilayer penta-silicene using atomic orbitals.

ABSTRACT: The current carried by a material subject to an electric field is microscopically inhomogeneous and can be modelled using scattering theory, in which electrons undergo collisions with the microscopic objects they encounter. We herein present a methodology for parameter-free calculations of the current density from first-principles using density functional theory, Wannier functions and scattering matrices. The methodology is used on free-standing AB-stacked bilayer penta-silicene. This new Si allotrope has been proposed to have a higher stability than any of its hexagonal bilayer counterparts. Furthermore, its semiconducting properties make it ideal for use in electronic components. We unveil the role of the p _z orbitals in the transport through a three-dimensional quantum

SUBMITTER: Chatzikyriakou E 

PROVIDER: S-EPMC9086686 | biostudies-literature | 2018 Sep

REPOSITORIES: biostudies-literature