MoSi2N4/ZrS2(HfS2) II型异质结调节电子传输用于光催化制氢的研究

doi:10.6023/A25010029

摘要/Abstract

随着传统能源逐渐枯竭, 氢能作为一种清洁能源逐渐受到人们的关注. 半导体光催化水分解制氢因其低成本、无污染等优点成为研究的重点. 光催化剂中的电子-空穴复合等电子性质会影响光催化制氢的效率. 因此, 合理调控光生电子传输已成为提高制氢效率和应对能源挑战的有效途径. 此工作利用第一性原理和非绝热分子动力学(NAMD)研究了MoSi₂N₄/ZrS₂(HfS₂)异质结的电子结构特征、光学性质、界面性质和光照后的载流子传输等. 结果表明, 在可见光区域MoSi₂N₄/ZrS₂(HfS₂)异质结表现出更强的光吸收能力, 异质结中载流子迁移率明显高于单相, 电子空穴分离效率也有效提高. 同时, 异质结的析氢效率更高, 析氢反应中ΔG_H*低于其单组分, 可以有效提高光催化分解水制氢性能. 在此基础上, 对相应的机理进行详细阐述, 为进一步开发高效的二维异质结光催化剂提供了理论基础.

关键词: 光解水制氢, MoSi₂N₄/ZrS₂(HfS₂), Ⅱ型异质结, 第一性原理, 非绝热分子动力学(NAMD)

With the gradual depletion of traditional energy sources, hydrogen energy as a clean energy source has gradually attracted people's attention. Among various hydrogen-production methods, semiconductor photocatalytic water splitting stands out as a promising approach due to its numerous advantages, including low-cost operation and environmental friendliness. The efficiency of photocatalytic hydrogen production is intricately linked to the electronic properties of photocatalysts. One of the key factors is the recombination of electrons and holes, which can significantly reduce the utilization of photo-generated carriers. Therefore, precisely and rationally regulating the transfer of photoelectrons has emerged as a crucial strategy to enhance hydrogen production efficiency. In this paper, the electronic structure, optical properties, interfacial properties, and carrier transport after illumination of the MoSi₂N₄/ZrS₂(HfS₂) heterojunction were studied by using first-principles and nonadiabatic molecular dynamics. The results show that the MoSi₂N₄/ZrS₂(HfS₂) heterojunction exhibits stronger light absorption capability in the visible region, the carrier mobility in the heterojunction is significantly higher than that in the single phase, and the electron-hole separation efficiency is also effectively improved. Additionally, the interfacial properties, which play a vital role in carrier transfer between different materials, and the carrier transport behavior after illumination are studied in detail. The research findings reveal that within the visible-light region, the MoSi₂N₄/ZrS₂(HfS₂) heterojunctions demonstrate enhanced light-absorption capabilities. Moreover, the carrier mobility within these heterojunctions is remarkably higher compared to their single-phase counterparts. This higher mobility promotes the rapid movement of electrons and holes, effectively improving the efficiency of electron-hole separation. As a result, more electrons can participate in the hydrogen production reaction, simultaneously, the heterojunctions exhibit a higher hydrogen evolution efficiency. The ΔG_H* value in the hydrogen evolution reaction is lower than that of their single-component materials. A lower ΔG_H* indicates that the reaction requires less energy input, which can effectively enhance the performance of photocatalytic water splitting for hydrogen production. Based on these experimental results, the paper elaborates on the corresponding mechanisms in detail, aiming to provide in-depth insights into the underlying principles. This study offers a solid theoretical foundation for the further development of highly efficient two-dimensional heterojunction photocatalysts.

Key words: photocatalytic water splitting, MoSi₂N₄/ZrS₂(HfS₂), type-II heterojunction, first-principle, nonadiabatic molecular dynamics (NAMD)

引用此文

田野, 张博尧, 陈俊宇, 姬梦鑫, 任浩, 匙玉华. MoSi₂N₄/ZrS₂(HfS₂) II型异质结调节电子传输用于光催化制氢的研究[J]. 化学学报, 2025, 83(5): 498-509.

Ye Tian, Boyao Zhang, Junyu Chen, Mengxin Ji, Hao Ren, Yuhua Chi. Research on Adjusting Electronic Transport with MoSi₂N₄/ZrS₂(HfS₂) II-Type Heterojunction for Photocatalytic Hydrogen Production[J]. Acta Chimica Sinica, 2025, 83(5): 498-509.

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图/表 13

图1. MoSi2N4/ZrS2(HfS2)异质结光照后的电子转移机制及催化性能

Figure 1. Electron transfer mechanism and catalytic performance of MoSi2N4/ZrS2(HfS2) heterojunction under illumination

图2. (a) MoSi2N4单层、(b) ZrS2单层和(c) HfS2单层晶格结构的俯视-侧视图

Figure 2. Top and side views of the lattice structures of (a) MoSi2N4, (b) ZrS2, and (c) HfS2 monolayers

图3. (a) MoSi2N4, (d) ZrS2和(g) HfS2在300 K下的AIMD模拟结果, (b) MoSi2N4、(e) ZrS2和(h) HfS2的电子能带结构图及(c) MoSi2N4、(f) ZrS2和(i) HfS2的单层声子谱

Figure 3. The AIMD simulation results of (a) MoSi2N4, (d) ZrS2, and (g) HfS2 at 300 K, electronic band structures of (b) MoSi2N4, (e) ZrS2 and (h) HfS2, and the single layer phonon spectra of (c) MoSi2N4, (f) ZrS2 and (i) HfS2

图4. MoSi2N4/ZrS2(HfS2)异质结的俯视图(a)和侧视图(b), MoSi2N4/ZrS2 (c)和MoSi2N4/HfS2 (d)异质结在300 K时的AIMD模拟结果

Figure 4. Top view (a) and side view (b) of the MoSi2N4/ZrS2(HfS2) heterojunctions, the AIMD simulation results of MoSi2N4/ZrS2 (c) and MoSi2N4/HfS2 (d) heterojunctions at 300 K

图5. MoSi2N4/ZrS2 (a)和MoSi2N4/HfS2 (d)异质结的能带结构. MoSi2N4/ZrS2 (b)和MoSi2N4/HfS2 (e) vdW (van der Waals)异质结沿z方向的静电势图. MoSi2N4/ZrS2 (c)和MoSi2N4/HfS2 (f)异质结构的平均平面电荷密度图(蓝色和粉红色区域分别代表电子的积累和消耗)

Figure 5. The band structure of MoSi2N4/ZrS2 (a) and MoSi2N4/HfS2 (d) heterojunctions. The Electrostatic potential diagrams of MoSi2N4/ZrS2 (b) and MoSi2N4/HfS2 (e) vdW heterojunctions along the z direction. The average plane charge density diagrams of MoSi2N4/ZrS2 (c) and MoSi2N4/HfS2 (f) heterojunctions (The blue and pink areas represent electron accumulation and consumption, respectively)

图6. MoSi2N4/ZrS2和MoSi2N4/HfS2相对真空能级的带边位置

Figure 6. Band edges of MoSi2N4/ZrS2, MoSi2N4/HfS2 vs vacuum level

图7. MoSi2N4/ZrS2费米能级附近能量-时间变化图(a); 电子、空穴和电子-空穴复合途径载流子位置-时间图(b); 不同区域间非绝热耦合(NAC)的平均值图(c)(红色表示强耦合强度、蓝色表示弱耦合强度); (d)电子转移、(e)电子-空穴复合和(f)空穴转移能量随时间变化图(右侧颜色条表示不同能态的电子或空穴分布, 虚线表示平均电子或空穴能量)

Figure 7. (a) Energy-time variation diagram near the Fermi level of MoSi2N4/ZrS2, (b) subcarrier position-time diagram of electrons, holes, and electron-hole recombination pathways, (c) averaged values of Nonadiabatic coupling (NAC) between different states. Time-dependent energy change for (d) electron transfer, (e) electron-hole recombination, and (f) hole transfer (The color bar on the right represents the distribution of electrons or holes in different energy states, and the dashed line represents the average electron or hole energy)

图8. MoSi2N4/HfS2费米能级附近能量-时间变化图(a); 电子、空穴和电子-空穴复合途径载流子位置-时间图(b); 不同区域间NAC的平均值图(c)(红色表示强耦合强度、蓝色表示弱耦合强度); (d)电子转移、(e)电子-空穴复合和(f)空穴转移能量随时间变化图(右侧颜色条表示不同能态的电子或空穴分布, 虚线表示平均电子或空穴能量)

Figure 8. (a) Energy-time variation diagram near the Fermi level of MoSi2N4/HfS2, (b) Subcarrier position-time diagram of electrons, holes, and electron-hole recombination pathways. (c) Averaged values of NAC between different states. Time-dependent energy change for (d) electron transfer, (e) electron-hole recombination, and (f) hole transfer (The color bar on the right represents the distribution of electrons or holes in different energy states, and the dashed line represents the average electron or hole energy)

单层	方向	载波类型	C/(N•m^–1)	E_d/eV	m* (m₀)^a	μ/(cm²•V^–1•s^–1)
ZrS₂	x	e	5.191	–1.29	1.971	178.785
	x	h	5.191	–4.94	–1.719	16.119
	y	e	6.788	–1.95	0.657	927.459
	y	h	6.788	–4.83	–0.573	198.751
MoSi₂N₄	x	e	38.788	–16.57	2.236	6.342
	x	h	38.788	–6.59	–4.917	8.303
	y	e	38.964	–12.62	0.745	98.861
	y	h	38.964	–6.54	–1.639	75.998
HfS₂	x	e	7.072	–1.59	1.855	181.751
	x	h	7.072	–5.17	–1.767	19.022
	y	e	7.302	–1.58	0.618	1701.824
	y	h	7.302	–5.06	–0.589	184.695
MoSi₂N₄/ ZrS₂	x	e	50.568	–4.58	0.698	1112.332
	x	h	50.568	–8.43	–0.423	890.465
	y	e	50.807	–4.58	0.233	10029.576
	y	h	50.807	–8.85	–0.141	7299.525
MoSi₂N₄/ HfS₂	x	e	52.350	–4.54	0.689	1200.605
	x	h	52.350	–5.35	–1.340	228.467
	y	e	52.556	–4.52	0.229	11027.355
	y	h	52.556	–5.36	–0.447	2058.138

表1. MoSi2N4/ZrS2(HfS2)异质结及其单层沿x、y方向的载流子迁移率

Table 1. Carrier mobility of MoSi2N4/ZrS2(HfS2) heterojunction and its single layer along the x and y directions

图9. (a) MoSi2N4和ZrS2单层以及MoSi2N4/ZrS2异质结, (b) MoSi2N4和HfS2单层以及MoSi2N4/HfS2异质结的光吸收系数

Figure 9. Light absorption coefficients of (a) MoSi2N4 and ZrS2 monolayers, MoSi2N4/ZrS2 heterojunction, (b) MoSi2N4 and HfS2 monolayers, MoSi2N4/ HfS2 heterojunction

Structure	χ(H₂)/eV	χ(O₂)/eV	E_g/eV (HSE)	η_abs/%	η_cu/%	η_STH/%
MoSi₂N₄	0.96	0.08	2.27	25.58	15.15	3.88
MoSi₂N₄/ZrS₂	0.81	1.01	1.39	67.73	60.44	40.94
MoSi₂N₄/HfS₂	0.85	1.08	1.66	53.08	54.85	29.12

表2. MoSi2N4和MoSi2N4/ZrS2(HfS2)的产氢效率

Table 2. ηSTH of the MoSi2N4 and MoSi2N4/ZrS2(HfS2)

图10. GeS(SiH)/GeSe, Zr2CO2(WSSe)/WSe2和MoSi2N4/ZrS2(HfS2)的产氢效率

Figure 10. The STH efficiency of the GeS(SiH)/GeSe, Zr2CO2(WSSe)/ WSe2 and MoSi2N4/ZrS2(HfS2)

图11. MoSi2N4, ZrS2, HfS2单层和MoSi2N4/ZrS2(HfS2)异质结表面HER的自由能图

Figure 11. Free energy diagram of HER on the surface of MoSi2N4, ZrS2, HfS2 monolayers and MoSi2N4/ZrS2(HfS2) heterojunction

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MoSi₂N₄/ZrS₂(HfS₂) II型异质结调节电子传输用于光催化制氢的研究

Research on Adjusting Electronic Transport with MoSi₂N₄/ZrS₂(HfS₂) II-Type Heterojunction for Photocatalytic Hydrogen Production

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