Journal ArticleDOI
Boosting the photocatalytic hydrogen evolution performance of monolayer C2N coupled with MoSi2N4: density-functional theory calculations
Jian Zeng,Liang Xu,Liang Xu,Youwen Yang,Xin Luo,Xin Luo,Hong-Ju Li,Hong-Ju Li,Xiong Shixian,Ling-Ling Wang +9 more
TLDR
In this article, a type-II heterojunction, C2N/MoSi2N4, is designed and systematically studied based on AIMD simulations and phonon dispersion verification, which shows sufficient thermodynamic stability.Abstract:
Very recently, an important two-dimensional material, MoSi2N4, was successfully synthesized. However, pure MoSi2N4 has some inherent shortcomings when used in photocatalytic water splitting to produce hydrogen, especially a low separation rate of photogenerated electron–hole pairs and a poor visible light response. Interestingly, we find that the MoSi2N4 can be used as a good modification material, and it can be coupled with C2N to form an efficient heterojunction photocatalyst. Here, using density functional theory, a type-II heterojunction, C2N/MoSi2N4, is designed and systematically studied. Based on AIMD simulations and phonon dispersion verification, C2N/MoSi2N4 shows sufficient thermodynamic stability. As well as its perfect interface electronic properties, its large interlayer charge transfer and good visible light response lay the foundation for its excellent photocatalytic performance. In addition, the oxidation and reduction potentials of the C2N/MoSi2N4 heterojunction not only can meet the requirements of water splitting well but can also maintain a delicate balance between oxidation and reduction reactions. More importantly, the |ΔGH*| value of the C2N/MoSi2N4 heterojunction is very close to zero, indicating great application potential in the field of photocatalytic water splitting. In brief, our research paves the way for the design of future MoSi2N4-based efficient heterojunction photocatalysts.read more
Citations
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Journal ArticleDOI
Adsorption of habitat and industry-relevant molecules on the MoSi2N4 monolayer
Asadollah Bafekry,Asadollah Bafekry,M. Faraji,Mohamed M. Fadlallah,Ali Abdolahzadeh Ziabari,A. Bagheri Khatibani,Seyed Amir Hossein Feghhi,M. Ghergherehchi,Daniela Gogova +8 more
TL;DR: In this paper, a spin-polarized first-principles analysis of the MSN monolayer surface was performed and the most stable configuration, adsorption energy, and charge transfer have been computed.
Journal ArticleDOI
Strained MoSi2N4 Monolayers with Excellent Solar Energy Absorption and Carrier Transport Properties
TL;DR: In this article, the structural, optical, carrier distribution and transport, and photocatalytic water splitting properties of pristine and strained MoSi2N4 monolayers were systematically analyzed based on first-principles calculations and electron-phonon interaction theory.
Journal ArticleDOI
Two-Dimensional Metal/Semiconductor Contact in a Janus MoSH/MoSi2N4 van der Waals Heterostructure.
TL;DR: In this paper , the authors investigated the electronic and interfacial features of metal/semiconductor MoSH/MoSi2N4 van der Waals (vdW) contact.
Journal ArticleDOI
Interfacial charge transfer of heterojunction photocatalysts: Characterization and calculation
Jiawei Xue,Jun Bao +1 more
TL;DR: In this article, the authors focus on the typical characterization techniques including time-resolved spectroscopy and space-resolution microscopy for investigating the interfacial charge transfer of heterojunction photocatalysts.
Journal ArticleDOI
Computational Exploration of Stable 4d/5d Transition-Metal MSi2N4 (M = Y–Cd and Hf–Hg) Nanosheets and Their Versatile Electronic and Magnetic Properties
Yi Ding,Yanli Wang +1 more
TL;DR: In this article, the structural stability and electronic properties of MSi2N4 nanosheets with 4d and 5d transition metal transition metal were investigated. But the authors focused on the structural properties of the MA2Z4 family materials.
References
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