The ground-state structure, equilibrium structural parameters, electronic structure, and thermodynamical properties of MCaH(3) (M=Li, Na, K, Rb, and Cs) phases have been investigated. From the 104 structural models used as inputs for structural optimization calculations, the ground-state crystal structures of MCaH(3) phases have been predicted. At ambient condition, LiCaH(3), NaCaH(3), and KCaH...

Tuning the electronic band structures such as band-edge position and bandgap of organic semiconductors is crucial to maximize the performance of organic photovoltaic devices. We present a simple yet effective electron irradiation approach to tune the band structure of [6, 6]-phenyl-C61-butyric acid methyl ester (PCBM) that is the most widely used organic acceptor material. We have found that th...

in this paper, a photonic crystal waveguide with point defects and lattice constant perturbations of +5%, -5% are being investigated. firstly waveguide structures with constant and specific parameters are being studied and photonic band gap diagrams for te/tm modes are depicted; then pulse propagation in the frequencies available in the band gap are shown. after that, effects of parameters like...

Using density functional theory and the Hubbard U method, we investigated the geometric structure, electronic structure, and optical property of Al/Ga-codoped ZnO. A 3 × 3 × 3 ZnO supercell was used to construct Al- and Ga-monodoped ZnO structures and Al/Ga-codoped ZnO (AGZO) structures. All three structures showed n-type conduction, and the optical band gaps were larger than that of pure ZnO. ...

The crystal structures and the physical (magnetic, electrical transport and thermodynamic) properties of the ternary compounds CeRhSi(2) and Ce(2)Rh(3)Si(5) (orthorhombic CeNiSi(2)- and U(2)Co(3)Si(5)-type structures, respectively) were studied over wide ranges of temperature and magnetic field strength. The results revealed that both materials are valence fluctuating systems, in line with prev...

Combining monolayers of different two-dimensional semiconductors into heterostructures creates new phenomena and device possibilities. Understanding and exploiting these phenomena hinge on knowing the electronic structure and the properties of interlayer excitations. We determine the key unknown parameters in MoSe2/WSe2 heterobilayers by using rational device design and submicrometer angle-reso...

We have theoretically investigated the effect of doping in oligothiophenes (Tn, n=2-8) with the DFT method at UB3LYP level with 6-31G(d) basis set. Our attention focused on the study of the geometrical and electronic properties in the neutral and doped states. We show that the doping process modify both bond lengths and torsion angles and also electronic properties by enhancing the planarity an...

Density functional calculations have been performed to analyze the electronic and mechanical properties of a number of 2D boroxine-linked covalent organic frameworks (COFs), which are experimentally fabricated from di-borate aromatic molecules. Furthermore, the band structures are surprising and show flat-band characteristics which are mainly attributed to the delocalized π-conjugated electrons...