arXiv subjects

Wei-Bang Li

Publications and source records attributed to Wei-Bang Li.

8 recordsLinked to original sources

arXiv2023

Strain Engineering on the Excitonic Properties of Monolayer GaSe

This paper investigates strain effects on the electronic and optical properties of monolayer GaSe using first-principles calculations. The deformation significantly alters energy dispersion, band gap, and the band edge states of GaSe. The band gap evolution exhibits both linearly and nonlinearly with the strains, and strongly depending on the types of deformation and the direction of the modifications. The external mechanical strains also significantly tailor the optical properties of GaSe, the exciton binding energy is strongly reduced when the tensile strain is applied, while the opposite way is true for compressive stress. Moreover, the inhomogeneous strain also induces strong polarization in the absorption spectra. Our calculations demonstrate that the electronic and optical properties of GaSe monolayer can be significantly tuned by using strain engineering which appears as a promising way to design novel optoelectronic devices.

cond-mat.mtrl-sci↗

arXiv2022

Decoration of graphene nanoribbons by $5d$ transition-metal elements

Graphene is a famous truly two-dimensional (2D) material, possessing a cone-like energy structure near the Fermi level and treated as a gapless semiconductor. Its unique properties trigger researchers to find applications of it. The gapless feature shrinks the development of graphene nanoelectronics. Making one-dimensional (1D) strips of graphene nanoribbons (GNRs) could be one of the promising routes to modulating the electronic and optical properties of graphene. The electronic and optical properties of GNRs are highly sensitive to the edge and width. The tunability in electronic and optical properties further implies the possibilities of GNR application. However, the dangling bonds at ribbon edges remain an open question in GNR systems. Various passivation at the ribbon edge might change the essential physical properties. In this work, $5d$ transition-metal elements are considered as the guest atoms at the edges. The geometric structure, energy bands, density of states, charge distribution, and optical transitions are discussed.

cond-mat.mtrl-sci↗

arXiv2022

1D finite-width graphene nanoribbon systems: alkalization and hydrogenation

Graphene is the first truly two-dimensional (2D) material, possessing a cone-like energy spectrum near the Fermi energy and treated as a gapless semiconductor. Its unique properties trigger researchers to find more applications of it, such as high carrier mobility at room temperature, superior thermoconductivity, high modulus and tensile strength, high transparency, and anomalous quantum Hall effect. However, the gapless feature limits the development of graphene nanoelectronics. Making one-dimensional (1D) strips of graphene (i.e., graphene nanoribbons (GNRs)) could be one of the most promising approaches to modulating the electronic and optical properties of graphene. The electronic and optical properties have been theoretically predicted and experimentally verified highly sensitive to the edge and width. The tunable electronic and optical properties further imply the possibilities of GNR application. Recently, the dangling bond problem is under consideration in the GNR system. Various passivation at the ribbon edge might change the physical properties. In this work, some passivation conditions are studied, such as alkalization and hydrogenation.

cond-mat.mes-hall↗

arXiv2022

Na-intercalation compounds and Na-ion batteries

The widely use of lithium-ion (Li-ion) batteries in various fields, from portable products to large-scale energy storage systems, has revolutionized our daily life. The 2019 Nobel Prize in Chemistry has been awarded to John B. Goodenough, M. Stanley Whittingham, and Akira Yoshino for their contributions in developing Li-ion batteries. Although Li-ion batteries are currently on-growing research topics, lithium availability is still a problem for mass production. In contrast to lithium, sodium resources are almost unlimited on Earth, and sodium is one of the most abundant elements in the Earth's crust. Hence, sodium-ion (Na-ion) batteries as a counterpart of Li-ion batteries have the potential to serve as the next-generation batteries. In this work, a brief history and recent development of Na-ion batteries are described. The fundamental physical and electronic properties, such as geometric structures, band structure, density of states, and spatial charge distributions, of Na-intercalation compounds are discussed. The outlook of Na-ion batteries is given at the last.

cond-mat.mes-hall↗

arXiv2021

Essential properties of AlCl4-related graphite intercalation compounds of aluminum-ion-based battery cathodes

Up to now, many guest atoms/molecules/ions have been successfully synthesized into graphite to form the various compounds. For example, alkali-atom graphite intercalation compounds are verified to reveal the stage-n structures, including LiC6n and LiM8n [M=K. Rb and Cs; n=1, 2, 3; 4]. On the other side, AlCl4-ion/molecule ones are examined to show stage-4 and stage-3 cases at room and lower temperatures, respectively. Stage-1 and stage-2 configurations, with the higher intercalant concentrations, are unable to synthesize in experimental laboratories. This might arise from the fact that it is quite difficult to build the periodical arrangements along the longitudinal z and transverse directions simultaneously for the large ions or molecules. Our works are mainly focused on stage-1 and stage-2 systems in terms of geometric and electronic properties. The critical features, being associated with the atom-dominated energy spectra and wave function within the specific energy ranges, the active multi-orbital hybridization in distinct chemical bonds, and atom- & orbital-decomposed van Hove singularities, will be thoroughly clarified by the delicate simulations and analyses.

cond-mat.mtrl-sci↗

arXiv2020

Essential electronic properties on stage-1 Li/Li+-graphite-intercalation compounds for different concentrations

We use first-principles calculation within the density functional theory (DFT) to explore the electronic properties on stage-1 Li- and Li+-graphite-intercalation compounds (GIC) for different concentrations, LiCx/Li+Cx with x= 6,12,18,24,32 and 36. The essential properties, e.g. geometric structures, band structures and spatial charge distributions are determined by the hybridization of orbitals, the main focus of our works. The band structures/density of states/spatial charge distribution display that the Li-GIC possesses blue shift of fermi energy and just like metals, but the Li+-GIC still preserves as original graphite or so-call semimetal possessing the same densities of free electrons and holes. According to these properties, we find that there exists weak but significant van der Waals interactions between interlayer of graphite, and 2s-2pz hybridization between Li and C. There scarcely exists strong interactions between Li+-C. The dominant interaction between the Li and C is 2s-2pz orbital-orbital couple; the orbital-orbital couple is not significant in Li+ and C case but the dipole-diploe couple.

cond-mat.mtrl-sci↗

arXiv2018

Dimer-monomer model on the generalized Tower of Hanoi graph

We study the number of dimer-monomers $M_d(n)$ on the Tower of Hanoi graphs $TH_d(n)$ at stage $n$ with dimension $d$ equal to 3 and 4. The entropy per site is defined as $z_{TH_d}=\lim_{v \to \infty} \ln M_d(n)/v$, where $v$ is the number of vertices on $TH_d(n)$. We obtain the lower and upper bounds of the entropy per site, and the convergence of these bounds approaches to zero rapidly when the calculated stage increases. The numerical value of $z_{TH_d}$ is evaluated to more than a hundred digits correct. Using the results with $d$ less than or equal to 4, we predict the general form of the lower and upper bounds for $z_{TH_d}$ with arbitrary $d$.

math-ph↗

arXiv2018

Essential properties of Li/Li$^+$ graphite intercalation compounds

The essential properties of graphite-based 3D systems are thoroughly investigated by the first-principles method. Such materials cover a simple hexagonal graphite, a Bernal graphite, and the stage-1 to stage-4 Li/Li$^+$ graphite intercalation compounds. The delicate calculations and the detailed analyses are done for their optimal stacking configurations, bong lengths, interlayer distances, free electron $\&$ hole densities, Fermi levels, transferred charges in chemical bondings, atom- or ion-dominated energy bands, spatial charge distributions and the significant variations after intercalation, Li-/Li$^+$- $\&$ C-orbital-decomposed DOSs. The above-mentioned physical quantities are sufficient in determining the critical orbital hybridizations responsible for the unusual fundamental properties. How to dramatically alter the low-lying electronic structures by modulating the quest-atom/quest-ion concentration is one of focuses, e.g., the drastic changes on the Fermi level, band widths, and number of energy bands. The theoretical predictions on the stage-n-dependent band structures could be examined by the high-resolution angle-resolved photoemission spectroscopy (ARPES). Most important, the low-energy DOSs near the Fermi might provide the reliable data for estimating the free carrier density due to the interlayer atomic interactions or the quest-atom/quest-ion intercalation. The van Hove singularities, which mainly arise from the critical points in energy-wave-vector space, could be directly examined by the experimental measurements of scanning tunneling spectroscopy (STS). Their features should be very useful in distinguishing the important differences among the stage-$n$ graphite intercalation compounds, and the distinct effects due to the atom or ion decoration.

cond-mat.mtrl-sci↗