Two-dimensional ZrSe2/ZrS2 heterobilayer tuned by electric field for optoelectronic devices

Zhang, L. M.; Zhang, W. B.; Qiao, Shanlin; Yang, Yusi; Shang, Jimin; Feng, Shiquan

doi:10.1007/s40042-022-00416-y

Cited by 6 publications

(5 citation statements)

References 37 publications

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“…We have verified that AA stacking of monolayers, wherein the metal(chalcogen) atoms in the ZrSe 2 monolayer lie exactly above the metal(chalcogen) atoms in the ZrTe 2 monolayer, is energetically favorable than the AB (AB') stacking wherein the first (second) layer of chalcogen atoms lies exactly above the metal atoms in the ZrTe 2 monolayer. This agrees with the earlier reported work Figure a,b shows the top and side views of the optimized geometry of the ZrSe 2 @ZrTe 2 bilayered heterostructure.…”

Section: Resultssupporting

confidence: 93%

“…This agrees with the earlier reported work. 30 Figure 1a,b shows the top and side views of the optimized geometry of the ZrSe 2 @ZrTe 2 bilayered heterostructure. We have confirmed that under such strain, the nature of the electronic structure of ZrSe 2 does not change much.…”

Section: Resultsmentioning

confidence: 99%

“…The particular combination of ZrSe 2 and ZrTe 2 as a bilayered heterostructure has not been studied earlier, both theoretically and experimentally. 2D ZeSe 2 with other 2D monolayers like ZrS 2 and HfS 2 /HfSe 2 , has been studied earlier theoretically as a vdW heterostructure but no device characteristics have been studied. 2D ZrTe 2 has been experimentally used with MoS 2 as an ohmic contact for high-performance transistors …”

Section: Introductionmentioning

confidence: 99%

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Zirconium Dichalcogenide-Based van der Waals Heterostructures for Efficient Schottky Barrier Solar Cells

Tatikondewar,

Chakraborty,

Ahuja

et al. 2024

ACS Appl. Energy Mater.

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We present our study of bilayered heterostructures consisting of a metallic ZrTe2(1T) monolayer and a semiconducting ZrSe2(1T) monolayer leading to a bilayered Schottky contact. We have confirmed the dynamic stability of this bilayered heterostructure using phonon dispersion spectra and the structural stability from the binding energy value. We have performed ladder calculations, namely, density functional theory for structural relaxation and electronic self-consistency; final electronic structure for better estimation of the band gap with single-shot GW calculation; and solution of the Bethe–Salpeter equation to calculate the optical absorption spectrum for the system. Using this absorption spectrum, we have estimated the power conversion efficiency (PCE). Our estimated PCE for this (≈1 nm thick) device is ≈ 1%, leading to a considerably high power density value. This bilayered heterostructure has not been studied to date in the literature theoretically or experimentally and we have demonstrated its potential application as a Schottky barrier solar cell. Our study predicts that the ZrSe2(1T)@ZrTe2(1T) bilayered heterostructure is a suitable material for an ultrathin Schottky barrier solar cell.

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Section: Resultssupporting

confidence: 93%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Zirconium Dichalcogenide-Based van der Waals Heterostructures for Efficient Schottky Barrier Solar Cells

Tatikondewar,

Chakraborty,

Ahuja

et al. 2024

ACS Appl. Energy Mater.

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“…In this work, we studied the 2D ZrS 2 /MoTe 2 heterostructures including T-phase ZrS 2 and H-phase MoTe 2 . As both ZrS 2 and MoTe 2 are standard 2D semiconducting TMDCs with high mobility and have been extensively studied, , the ZrS 2 /MoTe 2 heterostructure has high experimental feasibility. Using first-principles calculations, we systematically investigate the electronic properties of the ZrS 2 /MoTe 2 heterostructure.…”

Section: Introductionmentioning

confidence: 99%

T-Phase and H-Phase Coupled TMD van der Waals Heterostructure ZrS₂/MoTe₂ with Both Rashba Spin Splitting and Type-III Band Alignment

Mao

Liu

et al. 2022

J. Phys. Chem. C

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Based on first-principles calculations, we systematically explored the electronic structures of the ZrS 2 /MoTe 2 heterostructure. The results show that Rashba splitting and type-III band alignment coexist in this heterostructure system. The presence of Rashba spin splitting makes this system of interest for spin-field-effect transistor applications. The effects of biaxial strain and an applied electric field on the electronic structure of a heterostructure were also explored. In the strain range of −2 to 6%, the system keeps the structural stability, and the electronic structure maintains the type-III band alignment. In particular, a crucial change from a type-III to a type-II band alignment occurred under the negative electric field of −0.4 to −0.6 V/Å, which can be beneficial to design multi-purpose devices. The current work predicts that the ZrS 2 /MoTe 2 heterostructure is an excellent candidate for the realization of multiple band arrangement conversion and tunnel-field-effect transistors, which deserves further experimental research.

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“…The combination of two same/different monolayer has formed the homo/hetero bilayer with different type of stacking according to the arrangement of two monolayers. Zhang et al constructed the ZrS 2 /ZrSe 2 heterostructure bilayer for the optoelectronic application [26] and it has found that light absorption in heterostructure much stronger than isolated monolayers. The theoretical study of TMDCs MX 2 (M = W, Mo and X = S, Se) bilayer reported for the thermoelectric performance using electric field [27].…”

Section: Introductionmentioning

confidence: 99%

Thermoelectric performance of 1T-ZrS2 bilayer using stacking engineering

Anisha,

Kumar,

Srivastava

et al. 2023

Phys. Scr.

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Stacking engineering have played the very important role in tuning the structural, electronic and thermoelectric properties of 1 T ZrS2 bilayer. All these calculations are performed by using first principles calculations in conjunction with the Boltzmann transport theory. The structural properties of bilayer with all possible stackings i.e., AA1, AA2, AA3, AB1, AB2 and AB3 along with their respective interlayer distance (d) are calculated. Electronic properties of these stacking bilayers have showed the indirect band gap in all the stacking pattern. The dynamical stability of AA1, AA2 and AA3 stackings are more in comparison to other stacking bilayers. The lattice thermal conductivity with values 0.57 W mK−1, 0.47 W mK−1 and 1.45 W/mK for stackings AA1, AA2 and AA3, are obtained, respectively. The obtained values of ZT are 0.86, 0.83 and 0.82 for AA1, AA2 and AA3 stackings, respectively, at room temperature, for n-type doping. The present study has provided the effective approach for selecting the good stacking pattern of 1 T ZrS2 bilayer for various applications with excellent thermoelectric performance.

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Two-dimensional ZrSe2/ZrS2 heterobilayer tuned by electric field for optoelectronic devices

Cited by 6 publications

References 37 publications

Zirconium Dichalcogenide-Based van der Waals Heterostructures for Efficient Schottky Barrier Solar Cells

Zirconium Dichalcogenide-Based van der Waals Heterostructures for Efficient Schottky Barrier Solar Cells

T-Phase and H-Phase Coupled TMD van der Waals Heterostructure ZrS₂/MoTe₂ with Both Rashba Spin Splitting and Type-III Band Alignment

Thermoelectric performance of 1T-ZrS2 bilayer using stacking engineering

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Two-dimensional ZrSe2/ZrS2 heterobilayer tuned by electric field for optoelectronic devices

Cited by 6 publications

References 37 publications

Zirconium Dichalcogenide-Based van der Waals Heterostructures for Efficient Schottky Barrier Solar Cells

Zirconium Dichalcogenide-Based van der Waals Heterostructures for Efficient Schottky Barrier Solar Cells

T-Phase and H-Phase Coupled TMD van der Waals Heterostructure ZrS2/MoTe2 with Both Rashba Spin Splitting and Type-III Band Alignment

Thermoelectric performance of 1T-ZrS2 bilayer using stacking engineering

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T-Phase and H-Phase Coupled TMD van der Waals Heterostructure ZrS₂/MoTe₂ with Both Rashba Spin Splitting and Type-III Band Alignment