Abstract The structural and electronic stabilities as well as photocatalytic properties of two-dimensional (2D) Janus B2CX (X=O, S, Se) monolayers are theoretically assessed. First, with the help of cohesive energy computations and phonon dispersion simulations, the energetically and kinetically stabilities of the proposed 2D B2CX (X=O, S, Se) monolayers are confirmed. Next, electronic properties computations using hybrid density functional (HSE06) indicates that 2D B2CO, B2CS, B2CSe monolayers show semiconducting properties with moderate bandgaps of about 2.81, 2.63, 1.57 eV respectively. Finally, comparing the positions of band edge of the proposed monolayers with the redox potentials of water shows that 2D B2CX (X=O, S, Se) monolayers are promising photocatalysts materials for water splitting applications.

中文翻译：

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用于水分解应用的二维 B2CX (X=O, S, Se) 单层半导体

摘要 从理论上评估了二维 (2D) Janus B2CX (X=O, S, Se) 单层的结构和电子稳定性以及光催化性能。首先，借助内聚能计算和声子色散模拟，证实了所提出的 2D B2CX (X=O, S, Se) 单层的能量和动力学稳定性。接下来，使用混合密度泛函 (HSE06) 的电子特性计算表明，2D B2CO、B2CS、B2CSe 单层显示出具有中等带隙的半导体特性，分别约为 2.81、2.63、1.57 eV。最后，将所提出的单层的带边位置与水的氧化还原电位进行比较表明，2D B2CX (X=O, S, Se) 单层是用于水分解应用的有前途的光催化剂材料。