Construction of novel PG/GeP2 and PG/SiP2 vdW heterostructures for high-efficiency photocatalytic water splitting

Yang

et al. 2023

ACS Appl. Nano Mater.

We find that the PtTe 2 /Sb 2 S 3 nanoscale heterostructure can drive the direct Z-schemes with high solar-tohydrogen efficiency (STHE), although the band alignments of the PtTe 2 and Sb 2 S 3 monolayers turn out not to meet the redox potential conditions for the photocatalytic hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), according to the band edges projected on each monolayer of the heterostructure and the built-in electric fields. The results indicate that the maximum STHE of the PtTe 2 /Sb 2 S 3 nanoscale heterostructure can reach 28.82% and reveal that the compressive strain can remarkably decrease the STHE, although the tensile ones have no insignificant influence. Therefore, the compressive strains should be avoided in experimental preparations to achieve higher STHE. The thermodynamic feasibilities of HER and OER are confirmed by the Gibbs free energies in the reactions. Based on the preferable adsorbed sites for the intermediate products by screening calculations, the maximum G H * for HERs is 1.396 eV and those for the rate-determining steps of OERs can be reduced to 2.089 eV by the dual-site process. All findings indicate that the present PtTe 2 /Sb 2 S 3 nanoscale heterostructure is a promising candidate for driving overall water splitting for hydrogen generation.

Section: Resultsmentioning

confidence: 99%

PtTe₂/Sb₂S₃ Nanoscale Heterostructures for the Photocatalytic Direct Z-Scheme with High Solar-to-Hydrogen Efficiency: A Theoretical Investigation

Yang

et al. 2023

ACS Appl. Nano Mater.

Phys. Chem. Chem. Phys.

“…Therefore, we have calculated the adsorption energy for the water molecule using the formula (15). 61 E ads = E vdwHS+H 2 O − E vdwHS − E H 2 O …”

Section: Resultsmentioning

confidence: 99%

Enhanced photocatalytic performance of a stable type–II PtSe₂/GaSe van der Waals heterostructure

Parmar,

Khengar,

Sonvane

et al. 2023

“…Guo et al illustrated that Janus-XGa 2 Y/graphene (X/Y = S, Se, Te; X ≠ Y) can have Schottky and ohmic contacts, depending on the stacking configurations. Furthermore, Zhang et al predicted that the generation of the PG/GeP 2 heterostructure gives rise to the formation of the type-II heterostructure with unique band alignment, making it suitable for water splitting . All these findings suggest that graphene-based heterostructures can be used in the design of high-performance electronic devices such as transistors, photodetectors, and solar cells.…”

Section: Introductionmentioning

confidence: 99%

“…They found that the generation of the graphene/GaSe heterostructure gives rise to the shift of the Dirac point by about 80 meV toward lower binding energies. Kuiri et al 31 indicated that the photoresponsivity of MoTe 34 All these findings suggest that graphene-based heterostructures can be used in the design of high-performance electronic devices such as transistors, photodetectors, and solar cells. Currently, the boron selenide (BSe) monolayer, a member of the group III−VI monolayers, has gained significant attention in recent years due to its unique electronic and optical properties, which make them promising for a variety of applications, including electronic devices, optoelectronics, and energy storage.…”

Section: ■ Introductionmentioning

confidence: 99%

Understanding Electronic Properties and Tunable Schottky Barriers in a Graphene/Boron Selenide van der Waals Heterostructure

Nguyen

Ang

et al. 2023

Langmuir

van der Waals heterostructures provide a powerful platform for engineering the electronic properties and for exploring exotic physical phenomena of two-dimensional materials. Here, we construct a graphene/BSe heterostructure and examine its electronic characteristics and the tunability of contact types under electric fields. Our results reveal that the graphene/BSe heterostructure is energetically, mechanically, and thermodynamically stable at room temperature. It forms a p-type Schottky contact and exhibits a high carrier mobility, making it a promising candidate for future Schottky field-effect transistors. Furthermore, applying an electric field not only reduces contact barriers but also induces a transition from a p-type to an n-type Schottky contact and from a Schottky to an ohmic contact, offering further potential for the control and manipulation of the heterostructure's electronic properties. Our findings offer a rational basis for the design of energy-efficient and tunable heterostructure devices based on the graphene/BSe heterostructure.