Decorating a WSe2 monolayer with Au nanoparticles: A study combined first-principles calculation with material genome approach

Tsao, Hui Wen; Kaun, Chao-Cheng; Su, Yen Hsun

doi:10.1016/j.surfcoat.2020.125563

Cited by 3 publications

(3 citation statements)

References 25 publications

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“…In regard to the isolated monolayer WSe 2 , it possesses a direct band gap of 1.48 eV (PBE level) or 2.0 eV (HSE06 level) at the high symmetric K-point. These results are consistent with previous studies [ 33 , 44 , 45 ]. After the 2D materials were constructed into hetero-bilayers, the band gaps narrowed or even disappeared.…”

Section: Resultssupporting

confidence: 94%

Tunable Electronic Properties of Type-II SiS2/WSe2 Hetero-Bilayers

Guan

Niu

et al. 2020

Nanomaterials

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First-principle calculations based on the density functional theory (DFT) are implemented to study the structural and electronic properties of the SiS2/WSe2 hetero-bilayers. It is found that the AB-2 stacking model is most stable among all the six SiS2/WSe2 heterostructures considered in this work. The AB-2 stacking SiS2/WSe2 hetero-bilayer possesses a type-II band alignment with a narrow indirect band gap (0.154 eV and 0.738 eV obtained by GGA-PBE and HSE06, respectively), which can effectively separate the photogenerated electron–hole pairs and prevent the recombination of the electron–hole pairs. Our results revealed that the band gap can be tuned effectively within the range of elastic deformation (biaxial strain range from −7% to 7%) while maintaining the type-II band alignment. Furthermore, due to the effective regulation of interlayer charge transfer, the band gap along with the band offset of the SiS2/WSe2 heterostructure can also be modulated effectively by applying a vertical external electric field. Our results offer interesting alternatives for the engineering of two-dimensional material-based optoelectronic nanodevices.

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Section: Resultssupporting

confidence: 94%

Tunable Electronic Properties of Type-II SiS2/WSe2 Hetero-Bilayers

Guan

Niu

et al. 2020

Nanomaterials

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“…The CaO:F mono-layer electronic behaviour is converted to a half-metal with a magnetic moment of 0.84 μ B and 98% spin polarization at the Fermi level, it has metallic behaviour at up spin and tendency to semiconductor property at down one with about 0.2 eV energy gap. The panel (b) is observed, which is the main cause of the magnetic behaviour is occurred at the Fermi area, due to the presence of an additional electron in F 2p 5 than Ca 2p 4 . These are bonding orbital and are therefore present in the Fermi area.…”

Section: Electronic Propertiesmentioning

confidence: 98%

“…The discovery and synthesis of graphene [1] became a window to the world of two-dimensional materials in order to find new materials with newer structural, electronic, optical and thermoelectric capabilities to make better nano-sensors such as MoS 2 , WS 2 , WSe 2 , and h-BN compounds [2][3][4]. However, the synthesis of twodimensional metal oxide monolayers such as MgO, CaO, and CdO compounds still faces difficulties.…”

Section: Introductionmentioning

confidence: 99%

Electronic, optical and thermoelectric properties of CaO:F mono-layer: a DFT study

Salehi,

Arghavaninia,

Rezaeei

2023

Phys. Scr.

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Based on density functional theory, structural, electronic, optical and thermoelectric properties of CaO and CaO:F mono-layer compounds have been investigated. Both structures have elastic stability and Young's and Shear's moduli of CaO:F are 57.78 (N/m) and 23.85(N/m), which shows the resistance of these compounds against stress and strain. The reduction of Poisson's ratio with the introduction of F atom indicates the tendency to ionic bonds between atoms, and its magnetic moment reaches to 0.84 µB. The CaO compound is a p-type semiconductor with 2.6 eV, and by adding a F atom to it, it has become a half-metal.In the CaO:F mono-layer, we see a red shift in the real- and imaginary-dielectric function compared to the CaO one. At a temperature of 50 K, the value of the Seebeck coefficient is

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