Influence of torsional deformation on the electronic structure and optical properties of 1T-TaS2 monolayer

Bao, Jinlin; Yang, Lü; Wang, Duo

doi:10.1016/j.molstruc.2022.132667

Cited by 16 publications

(8 citation statements)

References 22 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Both values are in good agreement with other experimental studies (scanning tunneling microscopy, LEED, X-ray powder diffraction, surface-enhanced Raman spectroscopy (SERS), and theoretical studies using density functional theory) of the 1T-TaS 2 in-plane lattice parameter ( Wilson et al, 1975 ; Givens and Fredericks, 1977 ; Sanders et al, 2016 ; Kratochvilova et al, 2017 ; Bao et al, 2022 ).…”

Section: Resultssupporting

confidence: 89%

Surface properties of 1T-TaS2 and contrasting its electron-phonon coupling with TlBiTe2 from helium atom scattering

Maier,

Hourigan,

Ruckhofer

et al. 2023

Front. Chem.

View full text Add to dashboard Cite

We present a detailed helium atom scattering study of the charge-density wave (CDW) system and transition metal dichalcogenide 1T-TaS2. In terms of energy dissipation, we determine the electron-phonon (e-ph) coupling, a quantity that is at the heart of conventional superconductivity and may even “drive” phase transitions such as CDWs. The e-ph coupling of TaS2 in the commensurate CDW phase (λ = 0.59 ± 0.12) is compared with measurements of the topo-logical insulator TlBiTe2 (λ = 0.09 ± 0.01). Furthermore, by means of elastic He diffraction and resonance/interference effects in He scattering, the thermal expansion of the surface lattice, the surface step height, and the three-dimensional atom-surface interaction potential are determined including the electronic corrugation of 1T-TaS2. The linear thermal expansion coefficient is similar to that of other transition-metal dichalcogenides. The He−TaS2 interaction is best described by a corrugated Morse potential with a relatively large well depth and supports a large number of bound states, comparable to the surface of Bi2Se3, and the surface electronic corrugation of 1T-TaS2 is similar to the ones found for semimetal surfaces.

show abstract

Section: Resultssupporting

confidence: 89%

Surface properties of 1T-TaS2 and contrasting its electron-phonon coupling with TlBiTe2 from helium atom scattering

Maier,

Hourigan,

Ruckhofer

et al. 2023

Front. Chem.

View full text Add to dashboard Cite

show abstract

“…This is because the defects change the surface structure and cause lattice distortion, continuously expanding outward and reducing the number of shared electrons between atoms, thus forming low‐strength covalent bonds. [ 17 ] However, we found that the bond length change rate between the two defective systems was only 0.6% and 0.03%. Figure 2 shows that a single empty sulfur defect cannot substantially modify the surface structure, but the bond length change rates of the composite NbS 2 system reached 10.07% and 8.3% under the action of torsional force.…”

Section: Resultsmentioning

confidence: 83%

“…At the same time, we noticed that all peaks of DOS did not change too much, the overall peak decreased gently under the action of torsional force, and the fluctuation trend of the torsional system was negligible. However, when the torsion angle reaches 12°, due to the original bond breaking, [12,17] the total DOS is seriously distorted and tends to move to the left (refer Figure 5c). The peak value of DOS at À2.5 eV also shows a rightwing trend, and the closer it is to the Fermi level, the more significant the change.…”

Section: Electronic Structurementioning

confidence: 99%

“…According to past experimental results, Wang and Bao pointed out that the DOS at the Fermi level can significantly affect the properties of materials. [12,17] Hang Ma generated doping states at the Fermi level through in-plane defects, which change the semiconductor characteristics of the material. [21] Therefore, drawing the 3D elevation diagram, we take the intermediate value of 8°as an example to illustrate the DOS in the composite state more clearly.…”

Section: Electronic Structurementioning

confidence: 99%

See 1 more Smart Citation

Influence of Sulfur Defects on the Electronic and Optical Properties of Torsional NbS₂: First‐Principles Calculation

Yang

Wang

et al. 2023

Physica Status Solidi (b)

Self Cite

View full text Add to dashboard Cite

For single‐layer NbS2, the effect of torsional deformation on the electronic structure of defect NbS2 is studied by first principles. The electronic structure changes caused by two defect states are recorded: energy band, bond length, defect formation energy, electronic state density, and differential charge density. Single‐air sulfur defect VS and double‐air sulfur defect V2S are studied. Based on the two states, the defect system is twisted. The results show that the indirect bandgap of NbS2 is successfully induced by twisting the defect system, and the single‐layer NbS2 is transited into a diluted semiconductor. At the same time, the electronic characteristics can be controlled regularly. On the other hand, the hybrid system can significantly improve the absorption coefficient and transmittance of single‐layer NbS2 in the visible light region, promote the reflection of ultraviolet light, and effectively improve the optical response and photocatalytic activity in the low‐energy region. The results herein lay a foundation for the flexible application of 1T‐NbS2 according to its electronic and optical properties.

show abstract

“…Ag atoms can reach 41.7 eV, which is much higher than the adsorption system of non-metallic atoms. In his study [32], Bojie pointed out that the state density of the Fermi level can significantly affect the activity of materials. Ag atoms form a peak at −4.1 eV, followed by Ag atoms at −2.5 eV and Pt atoms at −0.2 eV, reflecting the upward band migration in figure 4(d).…”

Section: Electronic Structurementioning

confidence: 99%

Effect of strain on the electronic and optical properties of (non-)metal adsorbed NbS₂ monolayer

Ni¹,

Yang²,

Zheng³

et al. 2022

J. Phys.: Condens. Matter

Self Cite

View full text Add to dashboard Cite

This paper investigated the performance changes brought about by the adsorption of metal and non-metal atoms on monolayer NbS2. First-principles found that the adsorption of non-metallic atoms on the monolayer NbS2 significantly changed the surface structure, with non-metallic atoms other than F intercalated into the upper S atoms. Among them, the F atom adsorption modification system changed the metallic properties of NbS2 and tended to transform into a semiconductor. Fe and Co atoms effectively change the real part of the dielectric constant, transforming NbS2 into a metamaterial. The adsorption of noble metal atoms can improve the activity of the material. Furthermore, F(Fe, Co) atoms can induce p(n)-type doping by adjusting strain. N adsorption expands the system's electromagnetic wave absorption range and improves the material's electrical conductivity. O and Pt adsorption significantly enhanced the polarizability and photoresponse of the material, resulting in enhanced photocatalytic activity.

show abstract

Influence of torsional deformation on the electronic structure and optical properties of 1T-TaS2 monolayer

Cited by 16 publications

References 22 publications

Surface properties of 1T-TaS2 and contrasting its electron-phonon coupling with TlBiTe2 from helium atom scattering

Surface properties of 1T-TaS2 and contrasting its electron-phonon coupling with TlBiTe2 from helium atom scattering

Influence of Sulfur Defects on the Electronic and Optical Properties of Torsional NbS₂: First‐Principles Calculation

Effect of strain on the electronic and optical properties of (non-)metal adsorbed NbS₂ monolayer

Contact Info

Product

Resources

About

Influence of torsional deformation on the electronic structure and optical properties of 1T-TaS2 monolayer

Cited by 16 publications

References 22 publications

Surface properties of 1T-TaS2 and contrasting its electron-phonon coupling with TlBiTe2 from helium atom scattering

Surface properties of 1T-TaS2 and contrasting its electron-phonon coupling with TlBiTe2 from helium atom scattering

Influence of Sulfur Defects on the Electronic and Optical Properties of Torsional NbS2: First‐Principles Calculation

Effect of strain on the electronic and optical properties of (non-)metal adsorbed NbS2 monolayer

Contact Info

Product

Resources

About

Influence of Sulfur Defects on the Electronic and Optical Properties of Torsional NbS₂: First‐Principles Calculation

Effect of strain on the electronic and optical properties of (non-)metal adsorbed NbS₂ monolayer