Undulated silicene and germanene freestanding layers: why not?

Hanf, Marie-Christine; Marjaoui, Adil; Stephan, Régis; Zanouni, Mohamed; Diani, Mustapha; Sonnet, Philippe

doi:10.1088/1361-648x/ab6ae8

Cited by 9 publications

(4 citation statements)

References 79 publications

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“…[ 61 ] An energy cutoff of 400 eV was chosen for the plane‐wave expansion of the wave functions throughout the calculations. [ 62 ] The Monkhorst–Pack scheme was employed for all Brillouin zone integrations with 3 × 3 × 1 and 6 × 6 × 1 k‐meshes for the geometry optimization and density of states calculations. [ 63 ] For structural relaxation, the convergence criterion of energy was taken as 1.0 × 10 −5 eV, and the Hellmann–Feynman force on each atom was set to less than 0.01 eV Å −1 .…”

Section: Methodsmentioning

confidence: 99%

Near‐Direct Band Alignment of MoTe₂/ReSe₂ Type‐II p‐n Heterojunction for Efficient VNIR Photodetection

Jaffery

Dastgeer

Hussain

et al. 2022

Adv Materials Technologies

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effect transistor (FET), and opto-electronic applications. Graphene displays excellent properties when coupled with 0D quantum dots, 1D carbon nanotubes (CNTs), or 3D bulk materials to form mixed-dimensional van der Waals heterojunctions (vdW HJs). However, the applications of graphene are limited by the absence of a bandgap. [1][2][3][4] In this regard, the 2D transition metal chalcogenides (TMDs) have gained much attention as excellent alternatives to the use of graphene in FETs, photodiodes, and solar cells, due to the presence of considerable band gaps, direct-to-indirect (monolayerto-bulk) transitions without the need for surface dangling bonds, valley-selective optical coupling, exciton binding energies, high I on /I off ratios (≈10 6 ), and both ambipolar and unipolar behavior. [5][6][7] Eminent p-n heterojunction (HJ) structures can be fabricated via the vertical stacking of various TMDs to combine the individual properties of each TMD, thus resulting in novel functionalities. [8][9][10] The resulting vertically stacked TMD HJs exhibit a lower lattice mismatch than the conventional heterojunctions, and offer strong light-matter interactions that ultimately result in a large photocurrent generation. Additionally, the atomically thin nature and steep interfacial charge-carrier gradient of the 2D HJs promote modulation of the carrier density and band alignments. [11][12][13][14] A diverse range of HJs can be fabricated depending on the work function and bandgaps of the TMDs, including Type-I straddlinggap, type-II staggered-gap, and type-III broken gap HJs. [15] In recent years, TMDs and HJs containing WS 2 , MoS 2 , WSe 2 , MoSe 2 , MoTe 2 , GeSe, and black phosphorus (BP) have shown promising characteristics. [16][17][18][19] For instance, GeSe/WS 2 has shown strong NIR detection and gate tunable rectification behavior, [20] while MoS 2 /BP, WSe 2 /MoS 2 , and MoSe 2 /MoS 2 display excellent rectification behavior with high photoresponsivity toward radiation ranging from the ultraviolet-visible (UV-Vis) to the near infrared (NIR). [21][22][23][24] However, while type-I alignment is favorable for optoelectronic applications involving radiative electron-hole (e-h) recombination, numerous applications demand the formation of large band offsets. [25] By contrast, Type-II HJs give rise to the separation of photoexcited electrons and holes, thus leading to tuned interlayer coupling, ultrafast charge transfer, and an increased chargecarrier lifetime via reduced interfacial e-h recombination. [26][27][28][29] Visible near infrared (VNIR) transition-metal dichalcogenides (TMDs) photodetectors have attracted attention due to their unique electronic and optoelectronic properties. Herein, the photodetection performance of a novel MoTe 2 / ReSe 2 van der Waals heterojunction (vdW HJ) diode is studied in the VNIR region. Density functional theory calculations reveal the formation of type-II band alignment, which is beneficial for the design of a MoTe 2 /ReSe 2 HJ diode with better optoelectronic properties. A superb rec...

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Section: Methodsmentioning

confidence: 99%

Near‐Direct Band Alignment of MoTe₂/ReSe₂ Type‐II p‐n Heterojunction for Efficient VNIR Photodetection

Jaffery

Dastgeer

Hussain

et al. 2022

Adv Materials Technologies

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show abstract

“…53 During the calculations, a 400 eV energy cutoff was utilized for the plane-wave expansion of the wave functions. 54 For geometry optimization and density of states calculations, 3 Â 3 Â 1 and 6 Â 6 Â 1 kmeshes were utilized for all Brillouin zone integrations according to the Monkhorst-Pack scheme. 55 For structural relaxation, the convergence energy criterion was set to 1.0 Â 10 À5 eV, and the Hellmann-Feynman force on each atom was set to less than 0.01 eV/Å.…”

Section: Computational Methodologymentioning

confidence: 99%

“…In our DFT calculations, the vdW interactions were confirmed using the DFT‐D3 method 53 . During the calculations, a 400 eV energy cutoff was utilized for the plane‐wave expansion of the wave functions 54 . For geometry optimization and density of states calculations, 3 × 3 × 1 and 6 × 6 × 1 k‐meshes were utilized for all Brillouin zone integrations according to the Monkhorst–Pack scheme.…”

Section: Methodsmentioning

confidence: 99%

Strong interlayer transition in a staggered gap GeSe/MoTe₂ heterojunction diode for highly efficient visible and near‐infrared photodetection and logic inverter

Jaffery

Riaz

Abbas

et al. 2022

EcoMat

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Transition‐metal dichalcogenides exhibit strong light–matter interactions and unique multifunctional logic behavior. Here, the strong interlayer transition and excellent broadband photodetection of GeSe/MoTe2 van der Waals (vdW) heterojunction are demonstrated. Differential charge density and photoluminescence quenching analyses reveal a strong interlayer transition between GeSe and MoTe2. In addition, density functional theory analysis predicts the formation of staggered band alignment, which contributed to the spatial segregation of photogenerated electron–hole pairs. The diode exhibited excellent optoelectronic characteristics in the visible and near‐infrared region. A high responsivity of ~1.0 × 104 A/W, an excellent detectivity of ~8.4 × 1012 jones, and a fast rise and fall time of 458 and 498 μs, respectively. Finally, a two‐dimensional complementary inverter consisting of p‐channel GeSe and n‐channel MoTe2 is examined to analyze its application for a logic inverter. The findings of this study will play a crucial role in the stimulation and fabrication of multifunctional vdW heterostructure devices.

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“…The hydrogenated [38], halogenated [39], alkalized [40], aluminized [41] or oxidized [42] graphene systems are examples of those compounds. Recent researches on silicene-based materials cover some isolated experimental [43] and theoretical works [44]. For example, the rare-earth adlayers on silicene surface exhibit unusual transition of the anti-ferromagnetic and ferromagnetic configurations during a decrease of the adlayer thickness [45], and a two-dimensional magnet is realized from buckled silicene.…”

Section: Introductionmentioning

confidence: 99%

Rich p -type-doping phenomena in boron-substituted silicene systems

Pham

Nguyen

et al. 2020

R. Soc. open sci.

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The essential properties of monolayer silicene greatly enriched by boron substitutions are thoroughly explored through first-principles calculations. Delicate analyses are conducted on the highly non-uniform Moire superlattices, atom-dominated band structures, charge density distributions and atom- and orbital-decomposed van Hove singularities. The hybridized 2 p z –3 p z and [2s, 2 p x , 2 p y ]–[3s, 3 p x , 3 p y ] bondings, with orthogonal relations, are obtained from the developed theoretical framework. The red-shifted Fermi level and the modified Dirac cones/ π bands/ σ bands are clearly identified under various concentrations and configurations of boron-guest atoms. Our results demonstrate that the charge transfer leads to the non-uniform chemical environment that creates diverse electronic properties.

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Undulated silicene and germanene freestanding layers: why not?

Cited by 9 publications

References 79 publications

Near‐Direct Band Alignment of MoTe₂/ReSe₂ Type‐II p‐n Heterojunction for Efficient VNIR Photodetection

Near‐Direct Band Alignment of MoTe₂/ReSe₂ Type‐II p‐n Heterojunction for Efficient VNIR Photodetection

Strong interlayer transition in a staggered gap GeSe/MoTe₂ heterojunction diode for highly efficient visible and near‐infrared photodetection and logic inverter

Rich p -type-doping phenomena in boron-substituted silicene systems

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Undulated silicene and germanene freestanding layers: why not?

Cited by 9 publications

References 79 publications

Near‐Direct Band Alignment of MoTe2/ReSe2 Type‐II p‐n Heterojunction for Efficient VNIR Photodetection

Near‐Direct Band Alignment of MoTe2/ReSe2 Type‐II p‐n Heterojunction for Efficient VNIR Photodetection

Strong interlayer transition in a staggered gap GeSe/MoTe2 heterojunction diode for highly efficient visible and near‐infrared photodetection and logic inverter

Rich p -type-doping phenomena in boron-substituted silicene systems

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Near‐Direct Band Alignment of MoTe₂/ReSe₂ Type‐II p‐n Heterojunction for Efficient VNIR Photodetection

Near‐Direct Band Alignment of MoTe₂/ReSe₂ Type‐II p‐n Heterojunction for Efficient VNIR Photodetection

Strong interlayer transition in a staggered gap GeSe/MoTe₂ heterojunction diode for highly efficient visible and near‐infrared photodetection and logic inverter