Based on first-principles calculations, the BrHfN monolayer has a direct band gap of 3.19 eV, and the edge position can be adjusted by applying pressure. The BrHfN monolayer meets the energy band structure requirements of photocatalytic water splitting. In addition, the calculation of cohesive energy shows the feasibility of the experiment. Ab initio molecular dynamics simulations at room temperature and phonon dispersion curves show the stability of the structure. Young's modulus can be as high as 158 N m⁻¹, and Poisson's ratio shows high anisotropy. High absorption coefficients, appropriate band edge positions and strong ability for carrier separation and transfer make it a promising candidate for photocatalytic water splitting. Additionally, the band structure and optical absorption of monolayer BrHfN can be effectively tuned by strain effect. Our research provides valuable insight for finding more potential functional two-dimensional semiconductors applied in optoelectronics, solar energy conversion, and photocatalytic water splitting.

根据第一性原理计算，BrHfN 单层的直接带隙为 3.19 eV，边缘位置可以通过施加压力进行调整。BrHfN 单层满足光催化分解水的能带结构要求。此外，内聚能的计算表明了实验的可行性。室温下的从头算分子动力学模拟和声子色散曲线显示了结构的稳定性。杨氏模量可高达 158 N m ^-1 ，泊松比显示出高各向异性。高吸收系数、合适的带边位置和强大的载流子分离和转移能力使其成为光催化分解水的有希望的候选者。此外，能带结构和单层 BrHfN 的光吸收可以通过应变效应有效地调节。我们的研究为寻找更多潜在的功能二维半导体应用于光电子学、太阳能转换和光催化水分解提供了宝贵的见解。