HfS₂/MoTe₂ vdW heterostructure: bandstructure and strain engineering based on first-principles calculation

Abstract

In this study, a multilayered van der Waals (vdW) heterostructure, HfS2/MoTe2, was modeled and simulated using density functional theory (DFT).

High-pressure structural phase transitions and metallization in layered HfS2under different hydrostatic environments up to 42.1 GPa

“…Under ambient conditions, the calculated bandgap energy was 0.92 eV, which is smaller than the previous result with a bandgap energy of 1.23 eV. 34 Density functional theory (DFT) calculations generally underestimate the bandgap energy of TMDs, and thus, a slight discrepancy in bandgap energy is tolerated. 35 From Fig.…”

Effect of the sulfur termination on the properties of Hf2CO2MXene

“…Some studies have suggested several candidate materials such as heterostructures, or monolayer systems. [27][28][29] For instance, the highly stable Hf 2 CO 2 is a semiconducting material with an energy gap of B1.70 eV. Narrowing its energy gap makes it suitable for infrared or thermoelectric applications, whereas opening the gap makes power electronics and optoelectronic functionality accessible.…”

Active Learning in Bayesian Neural Networks for Bandgap Predictions of Novel Van der Waals Heterostructures

“…Bandgap (in eV) comparison between the value calculated here using HSE06 and other HSE06 calculations found in the literature. [58][59][60] Discrepancies may result from different methodologies used in the approximation of the vdW potential and/or configuration of the supercells used. .72 1.39 [58] OTl 2 -GeI 2 1.83 1.45 [58] Br 2 Mg-Cl 2 Zn 5.50 5.49 [58] Cl 2 Zn-CdCl 2 5.10 5.29 [58] OTl 2 -O 2 Pt 0.62 0.86 [58] I 2 Yb-Br 2 Ge 1.30 1.04 [58] InSe/AsP 1.26 1.07 [59] HfS 2 /MoTe 2 0.59 0.35 [60] across the UMAC, the 2.2M structures predicted by the ML models lie within the domain of applicability for the model, so should be predicted with reasonable accuracy.…”