发表机构
Indian Institute of Technology (Indian School of Mines); National Institute of Science Education and Research (NISER)（印度理工学院（印度矿业学院）; 国家科学教育与研究中心）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
该研究采用第一性原理密度泛函理论，探究应变对g-C3N4/GeS范德华异质结的电子与催化特性的调制作用，发现合适应变可优化其能带结构与催化性能，提升光催化水分解制氢的潜力。
AI 中文摘要
光催化水分解为可持续制氢提供了可行途径。本研究采用第一性原理密度泛函理论计算，探究二维g-C3N4/GeS异质结的应变依赖光催化行为。该异质结呈现II型能带对齐，间接带隙为2.17 eV，小于单独的g-C3N4（2.81 eV）和GeS（3.31 eV）单分子层的带隙。高达3%的双轴拉伸应变可有效调制带隙和能带边位置，使其与水氧化还原电位形成合适对齐。原始异质结的析氢反应吉布斯自由能（ΔGHER）为0.2 eV，在+1%和+2%应变下接近热中性值（±0.1 eV）。同时，氧析出反应过电位随应变增加从2.17 V降至0.97 V。AIMD模拟及可见光区的光吸收证实该异质结具有热力学稳定性和良好的制氢光催化潜力。
英文摘要
Photocatalytic water splitting offers a viable pathway for sustainable hydrogen production. In this study, first-principles density functional theory calculations were performed to explore the strain-dependent photocatalytic behaviour of a two-dimensional g-C3N4/GeS heterostructure. The heterostructure shows type-II band alignment with an indirect band gap of 2.17 eV, smaller than those of the individual g-C3N4 (2.81 eV) and GeS (3.31 eV) monolayers. Biaxial tensile strain up to 3% effectively modulates the band gap and band edge positions, allowing suitable alignment with water redox potentials. The calculated Gibbs free energy for the hydrogen evolution reaction (ΔGHER) is 0.2 eV for the pristine heterostructure and approaches near-thermoneutral values (-/+ 0.1 eV) under +1% and +2% strain. Meanwhile, the OER overpotential decreases from 2.17 V to 0.97 V with increasing strain. AIMD simulations and optical absorption in the visible region confirm the thermodynamic stability and promising photocatalytic potential of the heterostructure for hydrogen generation.
