Related papers: Electro-optic and electrical properties in Hafnium…
Polarons play a major role in the description of optical, electrical and dielectrical properties of several ferroelectric oxides. The motion of those particles occur by elementary hops among the material lattice sites. In order to compute…
The observed correlation of oxygen vacancies and room temperature ferromagnetic ordering in Co doped ZnO1-o nanoparticles reported earlier (Naeem et al Nanotechnology 17, 2675-2680) has been further explored by transport and optical…
We report calculations of the electronic structure and optical properties of doped $n$-type perovskite BaSnO3 and layered perovskites. While doped BaSnO$_3$ retains its transparency for energies below the valence to conduction band onset,…
We perform first-principles calculations to investigate the structural and electronic properties of metal-doped (10, 0) carbon nanotubes (CNTs) on a single hexagonal boron nitride (hBN) sheet in the presence of an external electric field.…
ZnO is co-doped with Na+ and Si4+ in the ratio 2:1. The ratio was intentionally chosen so that net valence state of dopant theoretically matches that of host. This is to avoid dependence in the amount of oxygen vacancies/interstitials…
Transition metal doping is known to increase the photosensitivity to visible light for photocatalytically active ZnO. We report on the electronic structure of nano-crystalline Fe:ZnO, which has recently been shown to be an efficient…
Undoped and Mn doped ZnO samples with different percentage of Mn content (1 mol%, 2 mol% and 3mol%) were synthesized by a simple solvo-thermal method. We have studied the structural, chemical and optical properties of the samples by using…
Interconnect materials with ultralow dielectric constant, and good thermal and mechanical properties are crucial for the further miniaturization of electronic devices. Recently, it has been demonstrated that ultrathin amorphous boron…
The formation energies and electronic structure of europium doped zinc oxide has been determined using DFT and many-body $GW$ methods. In the absence of intrisic defects we find that the europium-$f$ states are located in the ZnO band gap…
Integrated lithium niobate (LN) photonics is a promising platform for future chip-scale microwave photonics systems owing to its unique electro-optic properties, low optical loss and excellent scalability. A key enabler for such systems is…
The electronic properties of graphene nano-flakes (GNFs) with different edge passivation is investigated by using density functional theory. Passivation with F and H atoms are considered: C$_{N_c}$ X$_{N_x}$ (X=F or H). We studied GNFs with…
We outline the design for a photonic crystal resonator made in a hybrid Silicon/Lithium Niobate material system. Using the index contrast between silicon and lithium niobate, it is possible to guide and confine photonic resonances in a thin…
The transition metal nitride BaHfN$_2$, which consists of weakly bonded neutral slabs of closed shell ions, has structural and chemical similarities to other layered nitrides which have impressive superconducting T$_c$ when electron doped:…
Hydrogen incorporation in diluted nitride semiconductors dramatically modifies the electronic and structural properties of the crystal through the creation of nitrogen-hydrogen complexes. We report a convergent beam electron-diffraction…
In recent times, two dimensional (2D) ZnO has attracted a great attention in the field of nano-research due to its extraordinary electronic, thermal and optical properties. In this paper, we have explored the effects of halogen impurity…
Ferroelectric materials with up-conversion luminescence (UCL) properties have potential opto-electric applications for display and sensing etc. Here, we demonstrate strong green UCL and enhanced electrical properties in Er3+-doped…
High-resolution mass spectra of helium droplets doped with C$_{60}$ and formic acid (FA) are ionized by electrons. Positive ion mass spectra reveal cluster ions [(C$_{60}$)$_p$FA$_n$]$^+$ together with their hydrogenated and dehydrogenated…
This study investigates the novelty of the crystalline and electronic structure of (Mg,Ti)-doped ZnO and the co-doped Zn1-x-yMgxTiyO structures using Gaussian and plane-wave basis sets, as implemented in the CP2K code. The goal of…
Films of all-important compound hafnia (HfO2) can be prepared in an orthorhombic ferroelectric (FE) state that is ideal for applications, e.g. in memories or negative-capacitance field-effect transistors. The origin of this FE state remains…
Ferroelectric nematic phase (NF) represents an attractive and foremost field of liquid crystals, combining fluidity with ferroelectricity. NF materials exhibit large polarization values and remarkable non-linear optical properties. We have…