Electronic properties of bare and functionalized 1- and 2-Dimensional Tellurene structures

Recently, 1D and 2D Tellurene structures have been experimentally synthesized. These structures possess high mobility and air stability which make them ideal candidates for applications in electronics, optoelectronics and energy devices. We performed density functional theory and molecular dynamics simulations to investigate the stability and electronic structure of 1D α, β and Γ Tellurene chains, 2D α and β Tellurene sheets, and hydrogen, oxygen, and fluorine functionalized counterparts, including spin-orbit coupling effects. Our calculations show that bare α and β Tellurene sheets are stable and have direct band gaps of 0.56 eV and 1.02 eV respectively. When hydrogenated, α-Tellurene displays metallic properties while the direct band gap of β-Tellurene increases to 1.72 eV. Our calculations also show that α and β Tellurene chains are unstable while Γ Tellurene chains are stable. Our molecular dynamics calculations indicate that Γ Tellurene chains gain kinetic energy and rotate around the chain growth direction. This rotation provides stability to the Γ Tellurene chains. Our results indicate that functionalized-Tellurene chains and monolayers are not only suitable for future optoelectronic devices, but they can be used as metallic contacts in nanoscale junctions.