The First-Principles Study of External Strain Tuning the Electronic and Optical Properties of the 2D MoTe2/PtS2 van der Waals Heterostructure

Abstract

Two-dimensional van der Waals (vdW) heterostructures reveal novel properties due to their unique interface, which have attracted extensive focus. In this work, the first-principles methods are explored to investigate the electronic and the optical abilities of the heterostructure constructed by monolayered MoTe2 and PtS2. Then, the external biaxial strain is employed on the MoTe2/PtS2 heterostructure, which can persist in the intrinsic type-II band structure and decrease the bandgap. In particular, the MoTe2/PtS2 vdW heterostructure exhibits a suitable band edge energy for the redox reaction for water splitting at pH 0, while it is also desirable for that at pH 7 under decent compressive stress. More importantly, the MoTe2/PtS2 vdW heterostructure shows a classy solar-to-hydrogen efficiency, and the light absorption properties can further be enhanced by the strain. Our results showed an effective theoretical strategy to tune the electronic and optical performances of the 2D heterostructure, which can be used in energy conversion such as the automotive battery system.

The prediction of two-dimensional PbN: opened bandgap in heterostructure with CdO

“…Thus, the PbN/CdO vdWs heterostructure is a potential candidate for use as a sensor in nano-devices. In Figure 6C , the potential difference across the interface of the PbN/CdO vdWs heterostructure is obtained as 5.323 eV, which is larger than that of other reported heterostructures, such as MoTe 2 /PtS 2 (4.41–4.67 eV) ( Ren et al, 2022c ), MoTe 2 /PtS 2 (4.67 eV) ( Zhang et al, 2022b ), and CdO/HfS 2 (5.23 eV) ( Zhang et al, 2022a ). Furthermore, the charge density difference (Δ ρ ) of the PbN/CdO vdWs heterostructure was also investigated, demonstrated by Δ ρ = ρ PbN/CdO − ρ PbN − ρ CdO , where ρ PbN/CdO , ρ PbN and ρ CdO being the total charge of the PbN/CdO system, and the pure PbN and CdO monolayers, respectively.…”

Recent progress on two-dimensional van der Waals heterostructures for photocatalytic water splitting: a selective review

“…To determine feasible strategies for tuning the optoelectronic properties of TMD-based heterostructures, Zhang et al [162] computationally analyzed the effects of biaxial strain on the band structure, binding energy, and optical absorption of MoTe 2 /PtS 2 heterostructure. As the external stress varied progressively from −4 to 2%, the heterostructure maintained type-II band structure and its bandgap narrowed from 1.454 to 1.150 eV (figure 4(e); while its band-edge positions were more suitable for photocatalysis at pH 0 than at pH 7).…”

“…(e) Changes in binding energy and bandgap of MoTe 2 /PtS 2 after external stress (from compressive to tensile) is applied to this heterostructure, along with (f) its optical spectra under varying stress. Reproduced from [162]. CC BY 4.0 © 2022 Zhang, Ren, Cheng, Cui and Li.…”

Tunable thermal properties of the biphenylene and the lateral heterostructure formed with graphene: A molecular dynamics investigation

“…After the graphene was prepared by the Geim using a mechanical stripping method [1]; two-dimensional (2D) materials attract extensive attention because of their novel performance and promising applications [2][3][4][5][6][7][8]. Specifically, transition metal dichalcogenides (TMDs) and transition metal carbides or carbonitrides (MXene) have also been proposed to rise rapidly [9][10][11][12].…”