Related papers: Range-Separated Hybrid Functionals for Mixed-Dimen…
Electron doping is an excellent tuning knob to explore different phases of matter in two-dimensional (2D) materials. For example, tuning the Fermi level at a van Hove singularity in twisted bilayer graphene can enhance electron-electron…
Increasing demands for renewable sources of energy has been a major driving force for developing efficient thermoelectric materials. Two-dimensional (2D) transition-metal dichalcogenides (TMDC) have emerged as promising candidates for…
We report a determination of the complex in-plane dielectric function of monolayers of four transition metal dichalcogenides: MoS2, MoSe2, WS2 and WSe2, for photon energies from 1.5 - 3 eV. The results were obtained from reflection spectra…
Multi-configuration range-separated density-functional theory is extended to the time-dependent regime. An exact variational formulation is derived. The approximation, which consists in combining a long-range…
We report ab initio calculations of the dielectric function of six mono- and bilayer molybdenum dichalcogenides based in a Bethe Salpether equation+G$_0$W$_0$ ansatz, focussing on the excitonic transitions dominating the absorption spectrum…
Transition metal dichalcogenides (TMDs) are regarded as a possible materials platform for quantum information science and related device applications. In TMD monolayers, the dephasing time and inhomogeneity are crucial parameters for any…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
Two-dimensional (2D) materials are a new type of materials under intense study because of their interesting physical properties and wide range of potential applications from nanoelectronics to sensing and photonics. Monolayers of…
Atomically thin, single-crystalline transition metal dichalcogenides (TMDCs) grown via chemical vapor deposition (CVD) on sapphire substrates exhibit exceptional mechanical and electrical properties, positioning them as excellent channel…
Benchmarks that span a broad swath of chemical space, such as GMTKN55, are very useful for assessing progress in the quest for more universal DFT functionals. We find that the WTMAD2 metrics for a great number of functionals show a clear…
Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…
Two-dimensional semiconductors, such as monolayer transition metal dichalcogenides (TMDC), exhibit strong excitonic transitions at room temperature and offer a unique platform for exploring light-matter interactions in nanoscale photonic…
We theoretically investigate the electric field-tuning plasmons and plasmon-phonon couplings of two-dimensional (2D) transition metal dichalcogenides (TMDs), such as monolayer MoS2, under the consideration of spin-orbit coupling. It is…
Recently, two nonempirical hybrid functionals, dielectric-dependent range-separated hybrid functional based on the Coulomb-attenuating method (DD-RSH-CAM) and doubly screened hybrid functional (DSH), have been suggested by [Chen et al,…
In transition metal dichalcogenides (TMDCs), charge carriers have spin, pseudospin, and valley degrees of freedom associated with magnetic moments. The monolayers and bilayers of the TMDCs, in particular, MoS$_2$, lead strong couplings…
We analyze the effect of electron-phonon coupling on photoemission properties and ultrafast response of doped monolayer MoS2. The analysis is based on combined DFT and many-body (Eliashberg theory) approaches. In particular, we have…
The emergence of transition metal dichalcogenides (TMDs) as 2D electronic materials has stimulated proposals of novel electronic and photonic devices based on TMD heterostructures. Here we report the determination of band offsets in TMD…
Two dimensional transition metal dichalcogenides appear as good candidates for gas sensing and catalysis. Here, by means of density functional theory, we characterize the adsorption and dissociation of selected diatomic molecules (CO,…
Recently developed fused-ring electron-acceptors such as Y6 (BTP-4F) have strong oscillator strength, good charge-carrier transport and a small bandgap. They therefore have enormous current technical application to organic optoelectronics,…
We present a simplified density functional theory (DFT) method to com- pute vertical electron and hole attachment energies to frontier orbitals of molecules absorbed on insulating films supported by a metal substrate. The adsorbate and the…