High solar-to-hydrogen efficiency in AsP/GaSe heterojunction for photocatalytic water splitting: A DFT study

PtS2/GeC van der Waals heterostructure: a promising direct Z-scheme photocatalyst with high solar-to-hydrogen energy conversion efficiency for overall water splitting under acidic, alkaline, and neutral conditions and in large-strain regions

“…Furthermore, it is experimentally known that, even with a lattice mismatch, the heterostructure of vdW 2D stack does not deform due to the weak epitaxial strength of vdW interaction. Similar to the previous works on GeC/arsenene (4.3%), 9 AsP/GaSe (4.6%), 36 and MoTe 2 /BAs (4.9%), 37 our theoretically designed PtS 2 /GeC heterostructure with a nearly equal absolute value of the tensile strained PtS 2 layer and compressive strained GeC layer has certain universality in the field of computational materials science, which will help us understand the properties of the material itself. Subsequently, as shown in Fig.…”

“…However, in traditional type-II heterojunction photocatalysts, the photogenerated electrons and holes with the stronger reduction and oxidation abilities will move continuously under the driving force of conduction band offset and valence band offset respectively, and the materials involved in the photocatalytic water splitting do not use their higher redox potential. 3,36,[42][43][44] The catalytic capability of the type-II heterojunction photocatalysts is directly influenced by their band gaps, necessitating a larger value than the minimum band gap of 1.23 eV for overall water splitting, such as AsP/GaSe (1.924 eV), 36 GaN/InS (1.91 eV), 42 GaSe/g-C 6 N 6 (2.16 eV), 43 and CdO/MoS 2 (1.35 eV). 44 The identification of the Z-scheme heterojunction photocatalysts has effectively addressed this challenge.…”

“…8, the PtS 2 /GeC heterostructure has a higher STH efficiency than that of the other similar heterostructures. For example, PtS 2 /arsenene (44.86%), 22 AsP/ GaSe (28.3%), 36 GaN/InS (26.3%), 42 and GeSe/SnS (26.45%). 49 Therefore, the PtS 2 /GeC heterostructure shows potential as a promising candidate for photocatalytic water splitting.…”

Rational design of a direct Z-scheme β-AsP/SiC van der Waals heterostructure as an efficient photocatalyst for overall water splitting under wide solar spectrum

“…Direct band gap semiconductors are capable of completing the electron leap while maintaining constant momentum, i.e., the energy required for direct semiconductors to excite electrons from the valence band to the conduction band is less than that in indirect semiconductors. Moreover, the band gap of the β-AsP/SiC heterostructure is smaller than that of AsP/Sc 2 CO 2 (2.26 eV), 48 β-AsP/g-C 3 N 4 (2.49 eV), 50 GeC/ SiC (2.686 eV), 51 and AsP/GaSe (1.924 eV) 53 heterostructures. In contrast, this unique direct semiconductor with a small band gap can significantly promote the absorption and utilization of visible light and facilitate the separation of photogenerated carriers.…”

Probing 2D Exciton Dynamics of Non-Hydrogenic Anisotropic Rydberg Spectra in Anomalous Screening Regime

“…The exceptional solar absorption properties of AsP in the visible and UV spectrum, coupled with the added flexibility of strain-tunability for electronic and optical properties, position it as a standout candidate for design and integration purposes . Further, β-AsP is also found to be a promising anode material in lithium and sodium ion batteries. , While β-AsP emerged as a promising candidate for applications in photocatalysis and photovoltaics in previous studies, − a deep dive into its excitonic features remains an open frontier for researchers . The disclosure of the excitonic aspect in low-dimensional semiconductor-based photocatalysis is impeded by the difficulty in characterizing excitonic properties.…”