希托夫紫磷烯/SnS2范德华异质结作为直接全解水光催化剂的理论构建

doi:10.6023/A24120382

摘要/Abstract

寻找高效的直接Z-型异质结构光催化剂分解水制氢, 被认为是解决能源危机和环境问题的有效途径之一. 本工作采用基于密度泛函理论(DFT)的第一性原理计算方法, 对构建的二维希托夫紫磷烯(HP)/SnS₂异质结的电子结构、光学性质以及光催化性能开展了系统研究. 杂化泛函的计算结果表明, HP/SnS₂异质结为直接带隙半导体, 其带隙值为1.30 eV. 交错的能带结构及其层间电荷转移诱导的内建电场诱发的直接Z-型载流子迁移机制, 使之具有很强的氧化还原能力引发光解水的反应. 光照下, HP侧的光生电子和SnS₂侧的空穴提供的外电势能够大幅度降低HP/SnS₂异质结析氢反应(HER)和析氧反应(OER)的吉布斯自由能, 从而使其具有远小于各自单层材料的吉布斯自由能, 表现出优异的析氢活性和析氧活性. 此外, 双轴应变可以有效调控HP/SnS₂异质结的光催化能力以及光吸收特性. 在应变为–10%的时候, HP/SnS₂异质结在可见光范围内的光吸收能力达到最强, 光吸收系数可高达1.71×10⁶ cm^-1. 通过比较水的氧化还原电位发现, 当应变在–10%~8%范围之间的时候, HP/SnS₂异质结均可满足光催化全解水的条件, 其太阳能到氢能(Solar to Hydrogen, STH)转换效率最高可达到54.90%, 远超10%的商业要求. 综上所述, HP/SnS₂异质结是一种具有研究价值和应用潜力的全解水光催化剂材料.

关键词: Z型异质结, 光催化全解水, 双轴应变, 密度泛函理论

Seeking efficient direct Z-scheme heterojunction photocatalysts for water splitting and hydrogen production is an effective way to solve energy crises and environmental problems. Here, we used first-principles calculations based on density functional theory (DFT) to systematically study the electronic structure, optical properties, and photocatalytic performance of the constructed two-dimensional Hittorf’s violet phosphorene (HP)/SnS₂ heterojunction. To achieve more accurate results, the Heyd-Scuseria-Ernzerhof (HSE06) calculations are performed to verify the results, especially for the calculations of the electronic structure and the optical properties. The hybrid functional computational results showed that the HP/SnS₂ heterojunction is a direct bandgap semiconductor with a bandgap value of 1.30 eV. The staggered band structure and the built-in electric field induced by interlayer charge transfer result in a direct Z-scheme carrier migration mechanism, giving it a stronger oxidation-reduction ability to trigger water-splitting reactions. Under illumination conditions, the external voltage provided by the photogenerated electrons on the HP side and the photogenerated holes on the SnS₂ side can significantly reduce the Gibbs free energy of hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), which is substantially lower than Gibbs free energy required for single-layer HP and two-dimensional SnS₂ to catalyze the same reaction, resulting in excellent hydrogen evolution activity and oxygen evolution activity. In addition, theoretical calculations showed that biaxial strain can effectively regulate the photocatalytic ability and light absorption characteristics of HP/SnS₂ heterojunction. We found that at a strain of –10%, the HP/SnS₂ heterojunction exhibits the strongest light absorption ability under visible light, with a light absorption coefficient of up to 1.71×10⁶ cm^-1. By comparing the oxidation-reduction potentials of water, it was found that HP/SnS₂ heterojunction can meet the conditions for photocatalytic overall water splitting when the strain ranges from –10% to 8%. Its solar to hydrogen (STH) conversion efficiency can reach up to 54.90%, far exceeding the commercial requirement of 10%. In summary, HP/SnS₂ heterojunction is an excellent candidate material for overall photocatalytic water splitting under visible light.

Key words: Z-scheme heterojunction, photocatalytic overall water splitting, biaxial strain, density functional theory

引用此文

卢一林, 董盛杰, 崔方超, 薄婷婷, 毛卓. 希托夫紫磷烯/SnS₂范德华异质结作为直接全解水光催化剂的理论构建[J]. 化学学报, 2025, 83(4): 377-389.

Yi-Lin Lu, Shengjie Dong, Fangchao Cui, Tingting Bo, Zhuo Mao. Theoretical Construction of Hittorf’s Violet Phosphorene/SnS₂ van der Waals Heterojunction as Direct Photocatalyst for Overall Water Splitting[J]. Acta Chimica Sinica, 2025, 83(4): 377-389.

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图/表 13

图1. (a)单层HP和(b)单层SnS2的晶胞结构俯视图. HSE06杂化泛函计算得到的(c)单层HP和(d)单层SnS2的电子能带结构

Figure 1. The top view of (a) HP monolayer and (b) SnS2 monolayer crystal structure. The electronic band structure calculated by HSE06 functional of (c) HP monolayer and (d) SnS2 monolayer

图2. HP/SnS2异质结的4种不同堆叠构型的俯视图和侧视图: (a) H1, (b) H2, (c) H3和(d) H4

Figure 2. Top view (upper panel) and side view (down panel) of the HP/SnS2 heterojunction in four possible stacking configurations: (a) H1 pattern, (b) H2 pattern, (c) H3 pattern, and (d) H4 pattern

图3. HP/SnS2异质结H3模型在300 K下能量和温度随时间变化的第一性原理分子动力学模拟结果. 插图为3000 fs模拟前、后H3模型的几何结构的侧视图

Figure 3. The ab initio molecular dynamics (AIMD) results of variations of total energy and temperature against the time for simulations at 300 K. The inset represents side views of the snapshots of the geometric structures before and after 3000 fs simulations for the H3 pattern

图4. HSE06杂化泛函计算得到的HP/SnS2异质结的(a)电子能带结构, (b)总态密度和投影态密度, 以及(c)导带底和价带顶的电荷密度的侧视图和俯视图

Figure 4. HSE06 level calculated (a) electronic band structure, (b) total and projected density of states, and (c) side view (left panel) and top view (right panel) of the charge densities of the VBM and the CBM of the HP/SnS2 heterojunction

图5. (a)单层HP、单层SnS2和HP/SnS2异质结的静电势, (b) HP/SnS2异质结沿z方向的平面平均差分电子密度和(c) HP/SnS2异质结的差分电子密度

Figure 5. (a) The electrostatic potentials of the HP monolayer, SnS2 monolayer, and the HP/SnS2 heterojunction, (b) planar-averaged electron density difference with z direction, and (c) the electron density difference of the HP/SnS2 heterojunction

图6. HP/SnS2异质结中直接Z-型载流子迁移模式示意图及其带边位置

Figure 6. Schematic diagram of direct Z-scheme carrier transfer mode and band edge position of the HP/SnS2 heterojunction

图7. (a)单层HP和HP/SnS2异质结HP侧析氢反应的吉布斯自由能图. H原子吸附(b)单层HP和(c) HP/SnS2异质结HP侧的侧视图

Figure 7. (a) The Gibbs free energy illustration of hydrogen evolution reaction (HER) on the HP monolayer and the HP surface of the HP/SnS2 heterojunction. The side views of the structures of H atom on (b) the HP monolayer and (c) the HP surface of the HP/SnS2 heterojunction

图8. (a)单层SnS2和(b) HP/SnS2异质结SnS2侧析氧反应的吉布斯自由能图. 反应中间体吸附(c)单层SnS2和(d) HP/SnS2异质结SnS2侧的侧视图

Figure 8. The Gibbs free energy illustration of oxygen evolution reaction (OER) on (a) the SnS2 monolayer and (b) the SnS2 surface of the HP/SnS2 heterojunction. The side views of the optimized geometries of OER intermediates on (c) the SnS2 monolayer and (d) the SnS2 surface of the HP/SnS2 heterojunction

图9. (a)单层HP和HP/SnS2异质结的P原子和(b)单层SnS2和HP/SnS2异质结的S原子的投影态密度和p带中心

Figure 9. Projected density of states and p-band center of (a) the P atoms of the HP monolayer and HP/SnS2 heterojunction, and (b) the S atoms of the SnS2 monolayer and the HP/SnS2 heterojunction

图10. HSE06杂化泛函计算得到的HP/SnS2异质结的带隙值和应变能与双轴应变的关系图

Figure 10. At HSE06 level, variations of the band gap and strain energy as a function of the biaxial strain in the HP/SnS2 heterojunction

图11. HSE06杂化泛函计算得到的双轴应变条件下HP/SnS2异质结的带边位置与水分解氧化还原电位的相对关系

Figure 11. At HSE06 level, the relation between the band edge positions of HP/SnS2 heterojunction and the redox potential of water splitting when biaxial strains are applied

图12. HSE06杂化泛函计算得到的(a)单层HP、单层SnS2和HP/SnS2异质结的光吸收谱; (b) HP/SnS2异质结在不同应变下的光吸收谱(左轴). 彩色区域为AM 1.5 G太阳光谱图(右轴)[43]

Figure 12. At HSE06 level, (a) optical absorbance spectra of HP and SnS2 monolayers and the HP/SnS2 heterojunction; (b) optical absorbance spectra of HP/SnS2 heterojunction under diverse biaxial strains (left axis). The incident AM 1.5 G solar flux spectrum (right axis)[43]

图13. HSE06杂化泛函计算得到的HP/SnS2异质结在不同应变下的STH转换效率

Figure 13. At HSE06 level, the STH efficiency of the HP/SnS2 heterojunction under diverse biaxial strain

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希托夫紫磷烯/SnS₂范德华异质结作为直接全解水光催化剂的理论构建

Theoretical Construction of Hittorf’s Violet Phosphorene/SnS₂ van der Waals Heterojunction as Direct Photocatalyst for Overall Water Splitting

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