Characters of group V and VII atoms doped WSe 2 monolayer

Yang, Congxia; Zhao, Xu; Wang, Tianxing; Wei, Shuyi

doi:10.1016/j.jallcom.2016.12.433

Cited by 15 publications

(4 citation statements)

References 45 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The energy bands of I-doped MoTe 2 systems are highly dense and show a significant shift to the lower energy area. Subsequently, impurity levels cross the Fermi level, making all doped systems exhibit metallic behavior, which is a typical characteristic of n-type doping. , In addition, with the increase in the I concentration, the bandwidth of I-doped MoTe 2 systems decreases due to the increase in the impurity level close to the Fermi level. As a result, each donor impurity removes a state from the conduction band and establishes it as an impurity level of lower energy in the interband.…”

Section: Resultsmentioning

confidence: 99%

Electronic and Near-Infrared-II Optical Properties of I-Doped Monolayer MoTe₂: A First-Principles Study

Zhao

Liu

et al. 2022

ACS Omega

View full text Add to dashboard Cite

Near-infrared-II (NIR-II, 1000–1700 nm) fluorescence imaging is widely used for in vivo biological imaging. With the unique electronic structures and capability of band-gap engineering, two-dimensional (2D) materials can be potential candidates for NIR-II imaging. Herein, a theoretical investigation of the electronic structure and optical properties of iodine (I)-doped monolayer MoTe 2 systems with different doping concentrations is carried out through simulations to explore their NIR optical properties. The results suggest that the emergence of impurity levels due to I doping effectively reduces the bandwidth of I-doped monolayer MoTe 2 systems, and the bandwidth decreases with the increase in the I doping concentration. Although the I and Mo atoms possess clear covalent-bonding features according to the charge density difference, impurity levels induced by the strong hybridization between the I 5p and Mo 4d orbitals cross the Fermi level, making the doped systems exhibit metallic behavior. In addition, with the increase in the I doping concentration, the energy required for electron transition from valence bands to impurity levels gradually decreases, which can be linked to the enhancement of the optical absorption in the red-shifted NIR-II region. Meanwhile, with a higher I doping concentration, the emission spectra, which are the product of the absorption spectra and quasi-Fermi distributions for electrons and holes, can be enhanced in the NIR-II window.

show abstract

Section: Resultsmentioning

confidence: 99%

Electronic and Near-Infrared-II Optical Properties of I-Doped Monolayer MoTe₂: A First-Principles Study

Zhao

Liu

et al. 2022

ACS Omega

View full text Add to dashboard Cite

show abstract

“…To evaluate the thermodynamical stability of the doped materials, the formation energy is calculated according to the equation

\begin{eqnarray}{E}_{\mathrm{f}} = {E}_{{\mathrm{doped}}} - {E}_{{\mathrm{pure}}} + \sum_m {{n}_m} {\mu }_m\end{eqnarray}

where E doped and E pure are the total energies of the supercells with and without doped atoms, respectively; n m is the number of m atom added ( n m < 0) or removed ( n m > 0); µ m is the chemical potential of the bulk element m , which is the energy of per atom obtained from the corresponding bulk material. [ 35–37 ]…”

Section: Theoriesmentioning

confidence: 99%

“…where E doped and E pure are the total energies of the supercells with and without doped atoms, respectively; n m is the number of m atom added (n m < 0) or removed (n m > 0); μ m is the chemical potential of the bulk element m, which is the energy of per atom obtained from the corresponding bulk material. [35][36][37] The plasma frequency and the dynamic dielectric function can be obtained from Vienna Ab initio Simulation Package (VASP) directly, whose imaginary part yields the absorption spectra. Generally, the absorbance of 2D materials is given by [38] A…”

Section: Theoriesmentioning

confidence: 99%

First‐Principle Study of Bandgap Engineering and Optical Properties of Monolayer WSe₂ in Second Near‐Infrared Windows

Zhao

Liu

Pei

et al. 2023

Adv Materials Inter

View full text Add to dashboard Cite

Fluorescence imaging in the second near‐infrared II (NIR‐II) window is opening up new possibilities in bioimaging due to its low scattering rate within the tissue. The integration of 2D materials with NIR‐II fluorescence will enable the development of multifunctional imaging probes. However, there are very few 2D materials that can fluoresce in the NIR‐II range. Monolayer WSe2 is a potential 2D material, but its photoluminescence (PL) around 790 nm is still far from the NIR‐II range due to its bandgap of 1.54 eV. In this study, it is investigated the electronic structures, dielectric functions, and PL spectra for Te, I, and Cr‐doped monolayer WSe2, as well as W and S vacant monolayer WSe2. Most of the defected monolayer WSe2 remain semiconductors, except for a few configurations exhibiting metallic properties after making vacancies. Among the monolayer WSe2 under investigation, the Cr‐doped WSe2 performs the best, exhibiting a strong PL peak in NIR‐II with a decreased bandgap around 1.0 eV. As increasing Cr concentration, the peak shifts further toward the red end of the spectrum due to an enhancement of p–d transition. The results provide a useful guideline for material synthesis applied in NIR‐II bioimaging and other biophysics.

show abstract

“…Recently, it has been reported that most TMDs adsorb gas as physical adsorption and the effect is not ideal. Therefore, it is essential to enhance the effect of adsorption gas through different means, for example, by doping, − vacancies, and other forms of intrinsic material modification to improve the adsorption of harmful gases. − Zhao et al improved the gas molecule adsorption by doping Cu atoms on MoS 2 ; Cui et al studied the effect of Pt atom-doped HfSe 2 monolayers on the adsorption properties of SO 2 and SOF 2 molecules; and Liu et al studied the adsorption characteristics of the TM (Ag, Pd, Pt, Rh, and Ru)-modified WSe 2 for a SF 6 decomposition gas . The influence of a single vacancy and Si-doped GeS on the sensitivity of SF 6 and other gases has been studied by Gao et al…”

Section: Introductionmentioning

confidence: 99%

Adsorption and Gas-Sensing Performance of the Small-Molecule Gas on ZrSe₂ Monolayers: A First-Principles Study

et al. 2023

View full text Add to dashboard Cite

The adsorption of five small gas molecules (CO, CO 2 , NO, NO 2 , and NH 3 ) on transition metal (TM)-modified ZrSe 2 monolayers (Au-ZrSe 2 and Pt-ZrSe 2 ) are studied based on first principles. The adsorption structure, adsorption energy (E ads ), electron transfer (Q t ), and density of states (DOS) with intrinsic ZrSe 2 , Au-ZrSe 2 , and Pt-ZrSe 2 monolayers are discussed, and their sensing performance is evaluated. The results show that the electrical conductivity of ZrSe 2 is obviously increased after Au and Pt atom modification. The intrinsic ZrSe 2 adsorbs the five kinds of gas molecules weakly, while ZrSe 2 modified by the Au or Pt atom improves the adsorption of the gas molecules in different degrees. Au-ZrSe 2 has the best adsorption effect on NO 2 gas molecules, while Pt-ZrSe 2 shows strong sensitivity to CO gas molecules. Moreover, Au-ZrSe 2 and Pt-ZrSe 2 are of great significance for the adsorption sensing mechanism and also offer prospective materials for the advancement of gas-sensitive sensors.

show abstract

Characters of group V and VII atoms doped WSe 2 monolayer

Cited by 15 publications

References 45 publications

Electronic and Near-Infrared-II Optical Properties of I-Doped Monolayer MoTe₂: A First-Principles Study

Electronic and Near-Infrared-II Optical Properties of I-Doped Monolayer MoTe₂: A First-Principles Study

First‐Principle Study of Bandgap Engineering and Optical Properties of Monolayer WSe₂ in Second Near‐Infrared Windows

Adsorption and Gas-Sensing Performance of the Small-Molecule Gas on ZrSe₂ Monolayers: A First-Principles Study

Contact Info

Product

Resources

About

Characters of group V and VII atoms doped WSe 2 monolayer

Cited by 15 publications

References 45 publications

Electronic and Near-Infrared-II Optical Properties of I-Doped Monolayer MoTe2: A First-Principles Study

Electronic and Near-Infrared-II Optical Properties of I-Doped Monolayer MoTe2: A First-Principles Study

First‐Principle Study of Bandgap Engineering and Optical Properties of Monolayer WSe2 in Second Near‐Infrared Windows

Adsorption and Gas-Sensing Performance of the Small-Molecule Gas on ZrSe2 Monolayers: A First-Principles Study

Contact Info

Product

Resources

About

Electronic and Near-Infrared-II Optical Properties of I-Doped Monolayer MoTe₂: A First-Principles Study

Electronic and Near-Infrared-II Optical Properties of I-Doped Monolayer MoTe₂: A First-Principles Study

First‐Principle Study of Bandgap Engineering and Optical Properties of Monolayer WSe₂ in Second Near‐Infrared Windows

Adsorption and Gas-Sensing Performance of the Small-Molecule Gas on ZrSe₂ Monolayers: A First-Principles Study