Related papers: Structural band-gap tuning in g-C$_3$N$_4$
A fully self-consistent density-functional theory (DFT) with improved functionals is used to provide a comprehensive account of structural, electronic, and optical properties of C$_{3}$N$_{4}$ polymorphs. Using our recently developed van…
We construct quasi one-dimensional topological and non-topological three-band lattices with tunable band gap and winding number of the flat band. Using mean field (MF) and exact density matrix renormalization group (DMRG) calculations, we…
By combining band gap engineering with the self-organized growth of quantum dots, we present a scheme of adjusting the mid-infrared absorption properties to desired energy transitions in quantum dot based photodetectors. Embedding the self…
The role of defects in van der Waals heterostructures made of graphene and hexagonal boron nitride (h-BN) is studied by a combination of ab initio and model calculations. Despite the weak van der Waals interaction between layers, defects…
Bound states in the continuum (BICs) theoretically have the ability to confine electromagnetic waves in limited regions with infinite radiative quality ($Q$) factors. However, in practical experiments, resonances can only exhibit finite $Q$…
The widely used crystal structures for both heptazine-based and triazine-based two-dimensional (2D) graphitic carbon nitride (g-C$_3$N$_4$) are the flat P-6m2 configurations. However, the experimentally synthesized 2D g-C$_3$N$_4$ possess…
The structural and electronic properties of new structural cubic (GaN)$_1$/(ZnO)$_1$ superlattice have been investigated using two different theoretical techniques: the full potential-linearized augmented plane wave (FP-LAPW) method and the…
Traditional self-assembly methods often rely on densely packed colloidal crystalline structures and have inherent limitations in generating materials with isotropic photonic bandgaps (PBG). This study explores the photonic properties of…
The newly synthesized ultrathin carbon nanothreads have drawn great attention from the carbon community. Here, based on first-principles calculations, we investigate the electronic properties of carbon nanothreads under the influence of two…
For a wide class of technologically relevant compound III-V and II-VI semiconductor materials AC and BC mixed crystals (alloys) of the type A(x)B(1-x)C can be realized. As the electronic properties like the bulk band gap vary continuously…
Photonic band structure of metal-dielectric and semiconductor-dielectric layered structures are studied in the presence of a strong absorption. It is shown that absorption can enlarge some gaps by as much as 50%.
Gyroscopic metamaterials --- mechanical structures composed of interacting spinning tops --- have recently been found to support one-way topological edge excitations. In these structures, the time reversal symmetry breaking that enables…
In this Letter, we put forward a resolution to the prolonged ambiguity in energy band gaps between theory and experiments of fabricated graphene nanoribbons (GNRs). Band structure calculations using density functional theory are performed…
The recent synthesis of MoSi2N4 material, along with theoretical predictions encompassing the entire family of chemical analogs, has opened up a new array of low-dimensional materials for a diverse range of optoelectronics and photovoltaics…
Quaternary chalcogenide compositions have been broadly explored due to their promising potential for various optoelectronic applications. The band structure, density of states and optical properties of CuZn2InS4 and CuZn2GaS4 for kesterite…
The substitution of bismuth by samarium in BiFeO3 is known to induce a structural phase transition from the polar phase to a non-polar phase, with a possible antiferroelectric intermediate structure. In this paper, we investigate the impact…
The electronic band structure of Ga(PAsN) with a few percent of nitrogen is calculated in the whole composition of Ga(PAs) host using the state-of-the-art density functional methods including the modified Becke-Johnson functional to…
Metal sulfides are emerging as an important class of materials for photocatalytic applications, because of their high photo responsive nature in the wide visible light range. CdS in this class of materials, have a direct band gap of 2.4 eV,…
We experimentally demonstrate PT-symmetric optical lattices with periodical gain and loss profiles in a coherently-prepared four-level N-type atomic system. By appropriately tuning the pertinent atomic parameters, the onset of PT-symmetry…
Periodic band structures are a hallmark phenomenon of condensed matter physics. While often imposed by external potentials, periodicity can also arise through the interplay of couplings that are not necessarily spatially periodic on their…