Achieving a direct band gap in oxygen functionalized-monolayer scandium carbide by applying an electric field.

In the present paper, the band gap characteristics of oxygen functionalized-monolayer scandium carbide (monolayer Sc2CO2) under a perpendicular external electric field (E-field) were studied using DFT calculations for the potential application of MXene in optoelectronic and optical nanodevices. In contrast to general pristine single-layer materials under an external E-field, monolayer Sc2CO2 undergoes an indirect to direct band gap transition under a positive E-field, and the band gap value changes sharply after the band gap transition. Remarkable variations of the band gap properties are induced by the distinct sensitivity between the Γ and K points in the lowest conduction band to the perpendicular E-field, and different types of orbital lead to the dissimilar response of each point. The present work clearly suggests an effective direction to obtain attractive band gap properties in monolayer MXene using an external E-field for next generation optoelectronic and optical devices.