Theoretical Analysis of a 2D Metallic/Semiconducting Transition‐Metal Dichalcogenide NbS<sub>2</sub>//WSe<sub>2</sub> Hybrid Interface

Golsanamlou, Zahra; Sementa, Luca; Cusati, Teresa; Iannaccone, Giuseppe; Fortunelli, Alessandro

doi:10.1002/adts.202100164

Cited by 5 publications

(34 citation statements)

References 14 publications

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“…Figure 3 is qualitatively similar to the analogous curve for the NbS 2 /WSe 2 LH (Figure 3 in ref. [20]), but with two important differences: 1) the range of finite transmission is much more extended (more than 1 eV here vs ≈0.2 eV in the LH), and 2) the curve shows a double peak structure with a minimum around −0.9 eV bias. Both these differences can be useful in applications, although the peaks are not located close to the Fermi level and Fermi level engineering would probably be necessary to use this feature in actual devices.…”

Section: Resultsmentioning

confidence: 99%

“…We performed DFT and transport simulations on the configurations built in Section 2, and complemented them with an analysis [ 21 ] based on partitioning a composite system and understanding its behavior in terms of constituent fragments, using the electrostatic potential as a unifying descriptor. Comparison with a previous study on the LH of the same NbS 2 /WSe 2 materials combination [ 20 ] will allow us to assess the relative merits of the two interfaces.…”

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

“…In a previous work [ 20 ] we have studied electronic transmission in the NbS 2 /WSe 2 LH, that we also report in Figure S5 of the Supporting Information for ease of comparison (see Figure 4 of ref. [20]). Two major differences can be appreciated with respect to the present NbS 2 /WSe 2 VH: first, a much wider energy interval of nonzero transmission; second, a double‐peak structure in the VH case, absent in the LH.…”

Section: Resultsmentioning

confidence: 99%

“…We then introduce a simple model combining atomic PDOS and hopping elements at the interface as derived from a Wannier analysis of the wave function, and show that this model can now accurately explain the computational results, in particular the presence or absence of a double‐peak profile in transmission depending on interfacial distances. Also, in comparison with the homologous WSe 2 /NbS 2 LH, [ 20 ] the wide‐interval and double‐peak‐profile transmission here found for the VH system is of interest for potential applications, while the theoretical fragment, alignment, and Wannier analysis of electronic transmission should be generally applicable to the study of transport in 2D materials. Band alignment in VH also depends on the local pressure.…”

Section: Introductionmentioning

confidence: 96%

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Vertical Heterostructures between Transition‐Metal Dichalcogenides—A Theoretical Analysis of the NbS2/WSe2 Junction

Golsanamlou

Kumari

Sementa

et al. 2022

Adv Elect Materials

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Low-dimensional metal-semiconductor vertical heterostructures (VH) are promising candidates in the search of electronic devices at the extreme limits of miniaturization. Within this line of research, here we present a theoretical/computational study of the NbS2/WSe2 metalsemiconductor vertical hetero-junction using density functional theory (DFT) and conductance simulations. We first construct atomistic models of the NbS2/WSe2 VH considering all the five possible stacking orientations at the interface, and we conduct DFT and quantum-mechanical (QM) scattering simulations to obtain information on band structure and transmission coefficients. We then carry out an analysis of the QM results in terms of electrostatic potential, fragment decomposition, and band alignment. The behavior of transmission expected from this analysis is in excellent agreement with, and thus fully rationalizes, the DFT results, and the peculiar doublepeak profile of transmission. Finally, we use maximally localized Wannier functions, projected density of states (PDOS), and a simple analytic formula to predict and explain quantitatively the differences in transport in the case of epitaxial misorientation. Within the class of Transition-Metal Dichalcogenide systems, the NbS2/WSe2 vertical heterostructure exhibits a wide interval of finite transmission and a double-peak profile, features that could be exploited in applications.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 96%

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Vertical Heterostructures between Transition‐Metal Dichalcogenides—A Theoretical Analysis of the NbS2/WSe2 Junction

Golsanamlou

Kumari

Sementa

et al. 2022

Adv Elect Materials

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Rational Design of Tungsten Selenide @ N‐Doped Carbon Nanotube for High‐Stable Potassium‐Ion Batteries

Chen

Muheiyati

Sun

et al. 2021

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Potassium‐ion batteries (PIBs) are deemed as one of the most promising energy storage systems due to their high energy density and low cost. However, their commercial application is far away from satisfactory because of limited suitable electrode materials. Herein, core‐shell structured WSe2@N‐doped C nanotubes are rationally designed and synthesized via selenizing WO3@ polypyrrole for the first time. The large interlayer spacing of WSe2 can facilitate the intercalation/deintercalation of K+. Meanwhile, the core‐shell structured nanotube provides favorable interior void space to accommodate the volume expansion of WSe2 during cycling. Thus, the obtained electrode exhibits superb electrochemical performance with a high capacity of 301.7 mAh g−1 at 100 mA g−1 over 120 cycles, and 122.1 mAh g−1 can remain at 500 mA g−1 even after 1300 cycles. Ex‐situ X‐ray diffraction analysis reveals the K‐ion storage mechanism of WSe2@N‐doped C includes intercalation and conversion reaction. Density function theory (DFT) calculation demonstrates the reasonable diffusion pathway of K+. In addition, the obtained WSe2@N‐doped C nanotubes have been used as anode material for lithium‐ion batteries, which also show good rate performance and high cycle stability. Therefore, this work offers a new methodology for the ration design of new structure electrode materials with long cycle stability.

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Electrostatic tuning of transmission in NbS2/WSe2 two-dimensional lateral heterostructures: A computational study

et al. 2023

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We present a first-principles computational study of the NbS 2 /WSe 2 junction between two transition metal dichalcogenide monolayers as a prototypical metal/semiconductor 2-dimensional (2D) lateral hetero-structure (LH) to investigate the effects of electrostatic perturbations on electron transport in 2D LH systems. In order to simulate electrostatic (charged or dipolar) defects in the substrate, we introduce ionic systems (LiF lines) properly positioned in two different configurations and study cases, corresponding to modeling two different phenomena: (i) an electrostatic defect in the middle of the semiconducting part of the hetero-structure (qualitatively analogous to a gate voltage opposing transmission), and (ii) an electrostatic perturbation re-aligning and flattening the electrostatic potential along the asymmetric LH junction. In the former case, we determine a substantial decrease of transmission even for small values of the perturbation (providing information that can be used to achieve a quantitative correlation between substrate-induced defectivity and device performance degradation in experiment), whereas in the latter we predict that electron transport can be significantly enhanced by properly tuning external electrostatic perturbations at the interface.

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Theoretical Analysis of a 2D Metallic/Semiconducting Transition‐Metal Dichalcogenide NbS₂//WSe₂ Hybrid Interface

Cited by 5 publications

References 14 publications

Vertical Heterostructures between Transition‐Metal Dichalcogenides—A Theoretical Analysis of the NbS2/WSe2 Junction

Vertical Heterostructures between Transition‐Metal Dichalcogenides—A Theoretical Analysis of the NbS2/WSe2 Junction

Rational Design of Tungsten Selenide @ N‐Doped Carbon Nanotube for High‐Stable Potassium‐Ion Batteries

Electrostatic tuning of transmission in NbS2/WSe2 two-dimensional lateral heterostructures: A computational study

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Theoretical Analysis of a 2D Metallic/Semiconducting Transition‐Metal Dichalcogenide NbS2//WSe2 Hybrid Interface

Cited by 5 publications

References 14 publications

Vertical Heterostructures between Transition‐Metal Dichalcogenides—A Theoretical Analysis of the NbS2/WSe2 Junction

Vertical Heterostructures between Transition‐Metal Dichalcogenides—A Theoretical Analysis of the NbS2/WSe2 Junction

Rational Design of Tungsten Selenide @ N‐Doped Carbon Nanotube for High‐Stable Potassium‐Ion Batteries

Electrostatic tuning of transmission in NbS2/WSe2 two-dimensional lateral heterostructures: A computational study

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Theoretical Analysis of a 2D Metallic/Semiconducting Transition‐Metal Dichalcogenide NbS₂//WSe₂ Hybrid Interface