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Theoretical characterization of strain and interfacial electronic effects in donor-acceptor bilayers of 2D transition metal dichalcogenides
摘要： Amine Slassi1, Jér?me Cornil1,* E-mail : jerome.cornil@umons.ac.be Bilayers of 2D Transition Metal Dichalcogenides 1Laboratory for Chemistry of Novel Materials, University of Mons, BE-7000 Mons, Belgium Theoretical Characterization of Strain and Interfacial Electronic Effects in Donor-Acceptor Two-dimensional (2D) materials and their van der Waals (vdW) stacked hetero-structures are promising candidates for highly efficient (opto)-electronic applications. The performance of vdW these properties are affected when building a bilayer. We focus on MoS2-based bilayers, including MoS2/MoS2, WS2/MoS2, MoSe2/MoS2 and WSe2/MoS2 structures. The impact of properties of two-dimensional transition metal dichalcogenide (TMDs) monolayers and the way vacancies on the interlayer interactions is also investigated. The main finding of our calculations first?principle calculations, we have explored systematically the structural and electronic is that changes in the properties of 2D monolayers upon building stack do occur and are driven by heterostructures in devices strongly depend on electronic processes at their interfaces. Here, using both strain effects and interfacial electronic processes.
关键词： defect vacancy,first-principles calculations,vdW heterostructures,electronic processes,strain effects
更新于2025-09-23 15:21:01
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Interlayer Transition in a vdW Heterostructure toward Ultrahigh Detectivity Shortwave Infrared Photodetectors
摘要： Van der Waals (vdW) heterostructures of 2D atomically thin layered materials (2DLMs) provide a unique platform for constructing optoelectronic devices by staking 2D atomic sheets with unprecedented functionality and performance. A particular advantage of these vdW heterostructures is the energy band engineering of 2DLMs to achieve interlayer excitons through type-II band alignment, enabling spectral range exceeding the cutoff wavelengths of the individual atomic sheets in the 2DLM. Herein, the high performance of GaTe/InSe vdW heterostructures device is reported. Unexpectedly, this GaTe/InSe vdWs p–n junction exhibits extraordinary detectivity in a new shortwave infrared (SWIR) spectrum, which is forbidden by the respective bandgap limits for the constituent GaTe (bandgap of ≈1.70 eV in both the bulk and monolayer) and InSe (bandgap of ≈1.20–1.80 eV depending on thickness reduction from bulk to monolayer). Specifically, the uncooled SWIR detectivity is up to ≈1014 Jones at 1064 nm and ≈1012 Jones at 1550 nm, respectively. This result indicates that the 2DLM vdW heterostructures with type-II band alignment produce an interlayer exciton transition, and this advantage can offer a viable strategy for devising high-performance optoelectronics in SWIR or even longer wavelengths beyond the individual limitations of the bandgaps and heteroepitaxy of the constituent atomic layers.
关键词： interlayer transitions,2D materials,vdW heterostructures,broadband photodetectors,shortwave infrared
更新于2025-09-19 17:13:59