Efficient photocatalytic hydrogen evolution and CO2reduction by HfSe2/GaAs3and ZrSe2/GaAs3heterostructures with direct Z-schemes

Yang

et al. 2023

ACS Appl. Nano Mater.

Self Cite

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: Carrier Mobility and Optical Absorptionsmentioning

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.

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“…The formation energies ( E f ) of the two heterostructures were calculated through the equation E f = ( E CG/CyG – E CrS3 – E GeSe )/ S with the E CG/CyG , E CrS3 , E GeSe , and S representing the energies of the heterostructure, the isolated CrS 3 or GeSe monolayer, and the area of the heterostructure, respectively. The E f values of the CG and C y G configurations are −25.54 and −20.11 meV/Å 2 , and the interlayer distances are 3.31 and 3.05 Å, respectively, indicating the CrS 3 /GeSe heterostructures are combined by the vdW interaction. , As shown in Figure S3, a little obvious deformation of the geometrical structures in the AIMD simulations at 300 K in 10 ps confirms the thermodynamic stabilities of the configurations.…”

mentioning

confidence: 62%

“…For the GeSe one, the CBM is 1.33 eV higher than the HER potential, although the VBM cannot straddle the OER potential. Therefore, we place a CrS 3 primary cell on a 41,42 As shown in Figure S3, a little obvious deformation of the geometrical structures in the AIMD simulations at 300 K in 10 ps confirms the thermodynamic stabilities of the configurations.…”

mentioning

confidence: 63%

Insights into Photogenerated Carrier Dynamics and Overall Water Splitting of the CrS₃/GeSe Heterostructure

Wan,

Yang,

et al. 2023

J. Phys. Chem. Lett.

Self Cite

Based on the nonadiabatic molecular dynamics (NAMD) simulations and the first-principles calculations, we explore the overall water-splitting schemes and the photogenerated carrier dynamics for two configurations (CG and C y G) of the CrS3/GeSe van der Waals heterostructures. The photocatalytic direct Z-schemes and carrier migration pathways for hydrogen and oxygen evolution reactions (HER/OER) are constructed based on the electronic properties. The solar-to-hydrogen efficiency (η′STH values) of the schemes can reach 10.60% and 10.17% and further rise under tensile strain. The NAMD results demonstrate similar transfer times of the electron/hole for HER/OER and more rapid electron–hole recombination in CG enables it to be superior to C y G in photocatalytic performance. Moreover, the Gibbs free energy indicates that both the HERs and OERs turn to spontaneously proceed with CG and C y G at pH = 0–12.37 and pH = 2.55–11.01, respectively. These facts reveal that the CrS3/GeSe heterostructure is promising in photocatalytic overall water splitting.

Advances in Condensed Matter Physics

“…Te [−5% to 5%] interval with a 1% increment was picked for the outside strain. Te stability of CTF/As vdWhs under strain was obtained with the strain energy and was calculated using the following equation [44,45]:…”

Section: Te Efect Of Parallel Strainmentioning

confidence: 99%

Theoretical Study on the Electronic Properties of Two-Dimensional Covalent Triazine Frameworks/As van der Waals Heterostructures

Zhu¹,

Hao²,

Pan³

et al. 2023

The manuscript substantiates the structural and electronic properties of covalent triazine frameworks (CTF)/As van der Waals heterostructures (vdWh) employing the standard first-principles calculation method. The numerical results designate that the CTF/As vdWh has robust crystal structures, a type-II band alignment (BA), and an indirect bandgap of 1.44 eV. The calculated results demonstrate that the strain could lead to interesting indirect-direct semiconductor transitions, while the external electric field could give rise to type-II to type-I BA and semiconductor-metal transitions. The underlined outcomes present the workability of CTF/As vdWhs in unprecedented high-performance optoelectronic equipment.