arXiv subjects

Kuang-I Lin

Publications and source records attributed to Kuang-I Lin.

4 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↗

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↗