Prediction of a new zigzag shape Be2C monolayer as a photo-catalyst for water splitting: A first principles study

Abstract

In this work, we theoretically predict a new 2D Zigzag-shape Beryllium Carbide (Be2C) Monolayer. The proposed Zigzag-shape Be2C monolayers, buckled with two adjacent quasi-planar rows of Be and C atoms connected to the middle Be plane by Be–C bonds and it is formed by tetraco-ordinate carbon and bi-coordinate Beryllium atoms. The newly designed 2D Be2C monolayer is a stable structure as confirmed by its high cohesive energy and positive phonon modes. Based on our electrical properties investigations, perfectly planar and a Zigzag-shape Be2C monolayer is a semiconductor material with moderate bandgaps of 2.42 eV calculated by hybrid functional level of theory (HSE06). Moreover, the effect of biaxial strains on the electric properties of the monolayer is studied and it was found that its electric properties can be effectively tuned by strain effects. According to HSE functional, the band gap increases by about 20% with 3% of compressive strain and decreases by 21% for the case of 3% tensile strain . Furthermore, the proposed 2D monolayer shows considerable interesting electrical properties suggest this monolayer semiconductor as a very good candidate for using in hydrogen production by water splitting process. • A new Zigzag-shape Be 2 C monolayer is theoretically predicted. • The Zigzag-shape Be 2 C monolayer shows good structural and kinetically stabilities. • The Zigzag-shape Be 2 C monolayer is a semiconductor with moderate bandgaps of 2.42 eV HSE06 theory. • The Zigzag-shape Be 2 C monolayer a very good candidate for using in water splitting applications.