Chaoui Khawla, Elaggoune Warda, Henrard Luc, Zanat Kamel, Achehboune Mohamed
Guelma Physics Laboratory (GPL) Université 8 Mai 1945, BP 401 Guelma Algeria
Department of Physics, Institute of Structured Matter (NISM), University of Namur Rue de Bruxelles 61, 5000 Namur Belgium.
RSC Adv. 2025 Aug 29;15(38):31076-31087. doi: 10.1039/d5ra04300j.
The search for efficient and sustainable materials for solar-driven water splitting has intensified with the emergence of two-dimensional (2D) Janus structures. In this work, we theoretically design and explore two novel Janus monolayers, SGa-PbP and SeGa-PbP, using first-principles calculations. Our results reveal that both monolayers are dynamically, thermally, and mechanically stable, and exhibit direct band gaps (0.93 eV for SGa-PbP and 1.24 eV for SeGa-PbP) ideally suited for visible-light absorption. Impressively, these systems display strong optical absorption in the visible and ultraviolet regions, with absorption coefficients reaching 10 cm. The asymmetric structure induces built-in electric fields that enhance charge separation, while the PbP surface provides active hydrogen adsorption sites with nearly optimal free energy |Δ | values for hydrogen evolution. Most notably, the corrected solar-to-hydrogen conversion efficiencies reach 40.69% and 31.75% for SGa-PbP and SeGa-PbP, respectively-significantly surpassing many state-of-the-art 2D photocatalysts. These findings position XGa-PbP Janus monolayers as highly promising candidates for next-generation solar hydrogen production technologies.
随着二维（2D）Janus结构的出现，对用于太阳能驱动水分解的高效且可持续材料的研究日益激烈。在这项工作中，我们使用第一性原理计算从理论上设计并探索了两种新型Janus单层，即SGa-PbP和SeGa-PbP。我们的结果表明，这两种单层在动力学、热学和力学上都是稳定的，并且表现出理想的适合可见光吸收的直接带隙（SGa-PbP为0.93 eV，SeGa-PbP为1.24 eV）。令人印象深刻的是，这些体系在可见光和紫外区域显示出强烈的光吸收，吸收系数达到10 cm。不对称结构诱导出增强电荷分离的内建电场，而PbP表面提供了具有近乎最佳析氢自由能|Δ |值的活性氢吸附位点。最值得注意的是，SGa-PbP和SeGa-PbP的修正太阳能到氢能转换效率分别达到40.69%和31.75%，显著超过了许多先进的二维光催化剂。这些发现使XGa-PbP Janus单层成为下一代太阳能制氢技术极具潜力的候选材料。
