Related papers: Electronic transport properties of MoS$_2$ nanorib…
We compute from first principles the electronic, vibrational, and transport properties of four known MXenes compound : Ti3C2, Ti3C2F2, Ti3C2(OH)2, and Ti2CF2. We study the effect of different surface terminations and monosheet thickness on…
Two-dimensional transition metal dichalcogenides represent an emerging class of materials exhibiting various intriguing properties, and integration of such materials for potential device applications will necessarily encounter creation of…
Monolayer transition metal dichalcogenides (TMDCs) are promising materials for next-generation optoelectronic devices, owing to their strong excitonic responses and atomic thickness. Controlling their light emission electrically is a…
Tuning the electronic and magnetic properties of a material through strain engineering is an effective strategy to enhance the performance of electronic and spintronic devices. Recently synthesized two-dimensional transition metal carbides…
Since the discovery of MgB2 with Tc=39K, various metal diborides of MB2 have been intensively studied to find possible conventional high-temperature superconductors. A possible 2D structure of the metal diboride has been shown to be in the…
Understanding thermal transport in layered transition metal dichalcogenide (TMD) crystals is crucial for a myriad of applications exploiting these materials. Despite significant efforts, several basic thermal transport properties of TMDs…
We present a parameterization of the Stillinger-Weber potential to describe the interatomic interactions within single-layer MoS2 (SLMoS2). The potential parameters are fitted to an experimentally-obtained phonon spectrum, and the resulting…
The electron-phonon interaction and related transport properties are investigated in monolayer silicene and MoS2 by using a density functional theory calculation combined with a full-band Monte Carlo analysis. In the case of silicene, the…
The thermal conductivities of MoS2 and WS2 have been reported by some experimental and theoretical studies, however, the results are different from each other. Here, thermal transport properties of twelve types of single layer transition…
Using first-principles calculations combined with Boltzmann transport theory, we investigate the effects of topological edge states on the thermoelectric properties of Bi nanoribbons. It is found that there is a competition between the edge…
Molybdenum disulfide nanoribbons and nanotubes are quasi-1D semiconductors with strong spin-orbit interaction, a nanomaterial highly promising for quantum electronic applications. Here, it is demonstrated that a bismuth semimetal layer…
Electronic and thermoelectric transport in zigzag monolayer WSe$_2$ nanoribbons are studied under monochromatic irradiation. The electronic structure is described within a six-orbital tight-binding framework constructed from the relevant…
We investigate electron and phonon transport through edge disordered zigzag graphene nanoribbons based on the same methodological tool of nonequilibrium Green functions. We show that edge disorder dramatically reduces phonon thermal…
We have established a rigorous theoretical formalism for Floquet engineering, or investigating and eventually tailoring most crucial electronic properties of tetragonal molybdenum disulfide (1T$^\prime$-MoS$_2$), by applying an external…
Improving carrier mobilities of two-dimensional (2D) semiconductors is highly sought after. Recently, Ng. et al. [1] reported rippled molybdenum disulfide (MoS$_2$) transistors on bulged silicon nitride (SiN$_x$) substrates that exhibit…
We present a unified description of the excitonic properties of four monolayer transition-metal dichalcogenides (TMDC's) using an equation of motion method for deriving the Bethe-Salpeter equation in momentum space. Our method is able to…
Bilayer (BL) molybdenum disulfide (MoS$_2$) is one of the most important electronic structures not only in valleytronics but also in realizing twistronic systems on the basis of the topological mosaics in Moir\'e superlattices. In this…
This work examines the influence of thickness on the electrical transport properties of mechanically exfoliated two-dimensional SnSe$_2$ nanosheets, derived from the bulk single crystal. Contrary to conventional trend observed in…
Local magnetic impurities arising from atomic vacancies in two-dimensional (2D) nanosheets are predicted to have a profound effect on charge transport due to resonant scattering, and provide a handle for enhancing thermoelectric properties…
Electride materials offer attractive physical properties due to their loosely bound electrons. Ca2N, an electride in the two-dimensional (2D) form was successfully recently synthesized. We conducted extensive first-principles calculations…