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.

在这项工作中，我们从理论上预测了一种新的 2D 之字形碳化铍 (Be2C) 单层。所提出的锯齿形 Be2C 单层，由两个相邻的准平面 Be 和 C 原子行通过 Be-C 键连接到中间 Be 平面而弯曲，它由四配位碳和双配位铍原子形成。新设计的 2D Be2C 单层是一种稳定的结构，其高内聚能和正声子模式证实了这一点。根据我们的电学特性研究，完美平面和锯齿形 Be2C 单层是一种半导体材料，具有根据混合功能理论水平 (HSE06) 计算的 2.42 eV 中等带隙。此外，研究了双轴应变对单层电性能的影响，发现其电性能可以通过应变效应进行有效调节。根据 HSE 泛函，带隙在压缩应变为 3% 时增加约 20%，在拉伸应变为 3% 的情况下减少 21%。此外，所提出的二维单层显示出相当有趣的电学特性，表明这种单层半导体是用于通过水分解过程制氢的非常好的候选者。