Energetics, electronic and magnetic properties of monolayer WSe2 doped with pnictogens, halogens and transition-metal (4d, 5d) atoms: An ab-initio study

Mabelet, L.B.; Malonda-Boungou, B.R.; Mabiala-Poaty, H.B.; Raji, A.T.; M’Passi-Mabiala, B.

doi:10.1016/j.physe.2020.114161

Cited by 16 publications

(3 citation statements)

References 48 publications

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“…We have carried out spin-polarized calculations to check the magnetic ground state. The Nb-, Ta-and Re-doped WSe 2 remain nonmagnetic [39] whereas V-doped WSe 2 is a magnetic semiconductor in nature, well-matched with the reported works [40]. However, the inclusion of spin polarization neither affects the calculation for E form , nor changes its value at any strain condition.…”

supporting

confidence: 83%

Strain-dependent doping behavior of WSe₂ monolayer: A first-principle calculation

Chowdhury¹,

Venkateswaran²,

Somvanshi³

2022

EPL

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Control and enhancement of doping concentration in two-dimensional (2D) semiconductors is a critical issue. Here, we investigate the strain-dependent behavior of dopant formation energy (Eform) for transition metal-doped-WSe2 monolayer using Density functional theory (DFT) calculations. We found the Eform tends to reduce under tensile and compressive strain for the rhenium (Re), and vanadium (V) dopants, where the change in volume (ΔV) due to substitution is negligible. However, the Eform is energetically more favorable under tensile strain for niobium (Nb) and tantalum (Ta) dopants, where the ΔV is significantly larger. This suggests strain engineering can be used to enhance the doping concentration in 2D semiconductors.

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supporting

confidence: 83%

Strain-dependent doping behavior of WSe₂ monolayer: A first-principle calculation

Chowdhury¹,

Venkateswaran²,

Somvanshi³

2022

EPL

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“…Moreover, the accumulation of electrons on the surface of Au NPs leads to the adsorbed oxygen molecules more readily forming oxygen ions (

). (2) Because of the chemical spillover effect [ 36 , 37 ], more active adsorption sites are generated on Au NPs, and the formed oxygen ions adsorbed on Au will spread to WSe 2 . When the sensor contacts alcohols, the ionized oxygen will react with the reducing gas on the WSe 2 surface and release electrons back to WSe 2 , giving rise to a reduction in the resistance and the enhancing the sensor response, as shown in Figure 10 .…”

Section: Resultsmentioning

confidence: 99%

Enhanced Gas Sensitivity of Au-Decorated Flowery WSe2 Nanostructures

et al. 2022

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With the continuous improvement in material life, people are paying more and more attention to air quality; therefore, it is critical to design efficient and stable gas sensor devices. In this work, a flowery WSe2 nanostructure and its nanocomposite (Au@WSe2) decorated with Au nanoparticles were fabricated by the hydrothermal method. The performance of a resistive sensor with flowery WSe2 and Au@WSe2 sensors was evaluated by detecting volatile organic compounds such as ethanol, isoamylol, n-butyl alcohol, isopropanol, isobutanol and n-propanol. The results show that Au-nanoparticle-decorated flowery WSe2 can decrease the optimal working temperature from 215 °C to 205 °C and significantly enhance the response of flowery WSe2. The response values to isoamylol are the highest (as high as 44.5) at a low gas concentration (100 ppm), while the response values to ethanol are the highest (as high as 178.5) at a high gas concentration (1000 ppm) among the six different alcohols. Moreover, the response is steady and repeatable. The results demonstrate that the Au@WSe2 substrate has good responsiveness and selectivity, which makes it a promising candidate for gas detection.

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“…In the presence of various metal contacts, the WSe 2 monolayer exhibits both n-type [45] and p-type [22] conductivities. Moreover, in the WSe 2 monolayer, transition metal dopants like Re, Os, Ir, and Rh induce n-type doping, while Lu, Hf, Ta, and Nb lead to p-type doping [46]. Although numerous firstprinciples studies on the electronic properties of TMD monolayers are present in the literature, a proper study on the structure and DPT-based carrier transport calculations of MXY TMD structures is lacking.…”

Section: Introductionmentioning

confidence: 99%

Computational insight on transport properties of Re-doped Janus monolayer WSeTe

Jipin,

Choudhary,

Biswas

2024

Phys. Scr.

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Designing a stable two-dimensional (2D) N-type semiconductor with a wider bandgap and higher carrier conductivity could be a promising material for advanced transport device applications. In this study, we design experimentally synthesized Janus monolayer WSeTe and used ab-initio-based density functional theory combined with Boltzmann transport theory to explore charge carrier anisotropy in mobility. We emphasise structural and transport properties in terms of scattering information to modulate the transport mechanisms computing carrier mobility and electrical conductivity. We also substitute Re in WSeTe to optimize carrier concentration that eventually increases electrical conductivity in Re0.5W0.5SeTe. Thus, our findings of new 2D materials used in nanoelectronics should encourage the researcher to explore innovative energy materials with higher bandgap without compromising electrical conductivity.

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Energetics, electronic and magnetic properties of monolayer WSe2 doped with pnictogens, halogens and transition-metal (4d, 5d) atoms: An ab-initio study

Cited by 16 publications

References 48 publications

Strain-dependent doping behavior of WSe₂ monolayer: A first-principle calculation

Strain-dependent doping behavior of WSe₂ monolayer: A first-principle calculation

Enhanced Gas Sensitivity of Au-Decorated Flowery WSe2 Nanostructures

Computational insight on transport properties of Re-doped Janus monolayer WSeTe

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Energetics, electronic and magnetic properties of monolayer WSe2 doped with pnictogens, halogens and transition-metal (4d, 5d) atoms: An ab-initio study

Cited by 16 publications

References 48 publications

Strain-dependent doping behavior of WSe2 monolayer: A first-principle calculation

Strain-dependent doping behavior of WSe2 monolayer: A first-principle calculation

Enhanced Gas Sensitivity of Au-Decorated Flowery WSe2 Nanostructures

Computational insight on transport properties of Re-doped Janus monolayer WSeTe

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Product

Resources

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Strain-dependent doping behavior of WSe₂ monolayer: A first-principle calculation

Strain-dependent doping behavior of WSe₂ monolayer: A first-principle calculation