Related papers: Why does silicon have an indirect band gap?
Recently fabricated two dimensional (2D) phosphorene crystal structures have demonstrated great potential in applications of electronics. In this work, strain effect on the electronic band structure of phosphorene was studied using first…
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…
The identification of a complete three-dimensional (3D) photonic band gap in real crystals always employs theoretical or numerical models that invoke idealized crystal structures. Thus, this approach is prone to false positives (gap wrongly…
The compositional dependence of the lowest direct and indirect band gaps in $\text{Ge}_{1-y}\text{Sn}_{y}$ has been determined from room-temperature photoluminescence measurements. This technique is particularly attractive for a comparison…
The electronic and optical properties of graphene monoxide, a new type of semiconductor materials, are first theoretically studied based on density functional theory. Electronic calculations show that the band gap is 0.952 eV which indicate…
We have shown that the electron transport through junctions of one-dimensional and two-dimensional systems, as well as through quantum point contacts, is considerably affected by the interaction of electrons of different subbands. The…
The nitrogen substitution into the oxygen sites of several oxide materials leads to a reduction of the band gap to the visible light energy range, which makes these oxynitride semiconductors potential photocatalysts for efficient solar…
Using full potential density functional calculations within local density approximation (LDA), we report our investigation of the structural electronic properties of silicene (the graphene analogue of silicon), the strips of which has been…
In graphene moir\'e superlattices, electronic interactions between layers are mostly hidden as band structures get crowded because of folding, making their interpretation cumbersome. Here, the evolution of the electronic band structure as a…
We present the electronic band structure of the interfaces $YBa_2Cu_3O_7/GaAs$ (direct gap) and $YBa_2Cu_3O_7/AlAs$ (indirect gap) in different configurations calculated using the Density Functional Theory as in the Wien2k code within the…
In correlated electron systems the metallic character of a material can be strongly suppressed near an integer concentration of conduction electrons as Coulomb interactions forbid the double occupancy of local atomic orbitals. While the…
We develop an atomistic, nearest-neighbor sp3s* tight-binding Hamiltonian to investigate the electronic structure of dilute bismide alloys of GaP and GaAs. Using this model we calculate that the incorporation of dilute concentrations of Bi…
Ab-initio, self-consistent electronic energy bands of rutile TiO2 are reported within the local density functional approximation (LDA). Our first principle, non-relativistic and ground state calculations employed a local density functional…
We demonstrate from a fundamental perspective the physical and mathematical origins of band warping and band non-parabolicity in electronic and vibrational structures. Remarkably, we find a robust presence and connection with pairs of…
Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model…
At large anisotropies, the spectrum of the Heisenberg XXZ spin chain separates into `bands' with energies largely determined by the number of domain walls. The band structure is richer with open boundary conditions: there are more bands and…
When flat or on a firm mechanical substrate, the atomic composition and atomistic structure of two-dimensional crystals dictate their chemical, electronic, optical, and mechanical properties. These properties change when the two-dimensional…
Flat electronic bands are expected to show proportionally enhanced electron correlations, which may generate a plethora of novel quantum phases and unusual low-energy excitations. They are increasingly being pursued in $d$-electron-based…
We present a tight-binding investigation of strained bilayer graphene within linear elasticity theory, focusing on the different environments experienced by the A and B carbon atoms of the different sublattices. We find that the…
Surface traps and associated emission in quantum dots (QDs) sought a lot of research attention because of the fundamental interests apart from their influence on the emission characteristics. In ref [Acc. Chem. Res. Vol 43 (2) pp 190, 2010]…