Related papers: Tunable bandgap and spin-orbit coupling by composi…
The bandgap of MoS2 is highly strain-tunable which results in the modulation of its electrical conductivity and manifests itself as the piezoresistive effect while a piezoelectric effect was also observed in odd-layered MoS2 with broken…
The electronic band gap in conventional semiconductor materials, such as silicon, is fixed by the material's crystal structure and chemical composition. The gap defines the material's transport and optical properties and is of great…
Fluorine-doped tin oxide (FTO) is a key transparent conductive oxide for photovoltaic and optoelectronic devices, yet its high reflectance limits light-trapping efficiency. This work demonstrates a simple DC plasma sputtering approach to…
This study presents a comprehensive first-principles investigation of the structural, electronic and optical properties of monolayer \ch{Mo_{1-x}W_xS2} alloys, systematically exploring the full compositional range ($x=0$ to $1$) using…
Strain can efficiently modulate the bandgap and carrier mobilities in two-dimensional (2D) materials. Conventional mechanical strain-application methodologies that rely on flexible, patterned or nano-indented substrates are severely limited…
We report on the evidenced orbital mediated electron phonon coupling and band gap tuning in HoFe1-xCrxO3 compounds. From the room temperature Raman scattering, it is apparent that the electron-phonon coupling is sensitive to the presence of…
Heterostructures are ubiquitous in many optoelectronic devices and as photocatalysts. One of the key features of a heterojunction is the proper band alignment between the two materials. Estimation of the correct relative band positions with…
The large tunability of band gaps and optical absorptions of armchair MoS$_2$ nanoribbons of different widths under bending is studied using density functional theory and many-body perturbation GW and Bethe-Salpeter equation approaches. We…
The exploration of two-dimensional (2D) antiferromagnetic (AFM) materials has shown great promise and interest in tuning the magnetic and electronic properties as well as studying magneto-optical effects. The current work investigates the…
Controlling spin wave excitations in magnetic materials underpins the burgeoning field of magnonics. Yet, little is known about how magnons interact with the conduction electrons of itinerant magnets, or how this interplay can be…
We have systematically investigated substrate-strain effects on the electronic structures of two representative Sr-iridates, a correlated-insulator Sr$_2$IrO$_4$ and a metal SrIrO$_3$. Optical conductivities obtained by the \emph{ab initio}…
We report results from a fast, efficient, and first-principles full-potential N$^{th}$-order muffin-tin orbital (FP-NMTO) method combined with van Leeuwen-Baerends correction to local density exchange-correlation potential. We show that…
Because of relatively low electron mobility of Ga2O3, it is important to identify proper current spreading materials. Fluorine-doped SnO2 (FTO) offers superior properties to those of indium tin oxide (ITO) including higher thermal…
A density functional theory study of the structural and electronic properties and relative stability of fluorinated sp3 silicon nanotubes and their corresponding silicon nanowires built along various crystallographic orientations is…
An electric bias can shift the Fermi level along the Dirac cone of a topological insulator and modify its charge transport, but tuning the electronic states and spin-orbit interaction (SOI) without destroying the surface topology is…
Recently rediscovered black phosphorus is a layered semiconductor with promising electronic and photonic properties. Dynamic control of its bandgap can enable novel device applications and allow for the exploration of new physical…
The electronic structure of crystalline CdTe, CdO, $\alpha$-TeO$_2$, CdTeO$_3$ and Cd$_3$TeO$_6$ is studied by means of first principles calculations. The band structure, total and partial density of states, and charge densities are…
We explore proximity-induced ferromagnetism on transition metal dichalcogenide (TMD), focusing on molybdenum ditelluride (MoTe$_{2}$) ribbons with zigzag edges, deposited on ferromagnetic europium oxide (EuO). A three-orbital tight-binding…
Using density functional theory based calculations, we show that the correlated mixed-valent compound SmO is a 3D strongly topological semi-metal as a result of a 4$f$-5$d$ band inversion at the X point. The [001] surface Bloch spectral…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…