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Using Density Functional Theory (DFT) method we compute linear optical absorption spectra and nonlinear optical susceptibilities of hydrogen passivated armchair and zigzag Phosphorous Nanoribbons (aPNR and zPNR) as well as \alpha-phase…
The polarization properties of perfectly periodical and defective one-dimensional photonic bandgap structures with nonreciprocal chiral (bi-isotropic) layers are studied. The method of solution is based on the 2x2-block-representation…
How to measure magnetic field induced magneto-optical (MO) activity of nonmagnetic elliptical plasmonic nanodisks which rest on a dielectric substrate remains a challenge since the substrate contribute most of the overall MO which varies…
We studied orientation dependent transport in vicinal N-polar AlGaN/GaN heterostructures. We observed significant anisotropy in the current carrying charge parallel and perpendicular to the miscut direction. A quantitative estimate of the…
Over the last decade, progress in wide bandgap, III-V materials systems based on gallium nitride (GaN) has been a major driver in the realization of high power and high frequency electronic devices. Since the highly conductive,…
The second and third order nonlinear susceptibilities of the ferroelectric oxides LiNbO$_3$, LiTaO$_3$, and KNbO$_3$ are calculated from first principles. Two distinct methodologies are compared, one approach is based on a perturbative…
Efficient sub-10 nm electric transport remains a major challenge for nanoelectronics due to high losses and impedance mismatches in conventional Drude metals. Despite their promise of dissipationless, reflection-free conduction,…
Density Functional Theory (DFT) calculations were used to evaluate polarity of group III nitrides, such as aluminum nitride (AlN), gallium nitride (GaN) and indium nitride (InN) providing physically sound quantitative measure of polarity of…
Heterostructures based on two dimensional (2D) materials offer the possibility to achieve synergistic functionalities which otherwise remain secluded by their individual counterparts. Herein ferroelectric polarization switching in…
We study the light transmission in two-dimensional photonic crystal waveguides with embedded nonlinear defects. First, we derive the effective discrete equations with long-range interaction for describing the waveguide modes, and…
Aluminum nitride is piezoelectric and exhibits spontaneous polarization along the $c$-axis, but the polarization cannot be switched by applying an electric field. Adding Sc to AlN enhances the piezoelectric properties, and can make the…
Freestanding ferroelectric membranes have emerged as a versatile tool for strain engineering, enabling the exploration of ferroelectric properties beyond traditional epitaxy. The resulting ferroelectric domain patterns stem from the balance…
The flexoelectric and electronic properties of zig-zag graphene nanoribbons are explored under mechanical bending using state of the art first principles calculations. A linear dependence of the bending induced out of plane polarization on…
Tunability of polar and semiconducting properties of low-dimensional transition metal dichalcogenides (TMDs) have propelled them to the forefront of fundamental and applied physical research. These materials can vary from non-polar to…
Organic electrode-active materials (OAMs) not only enable a variety of charge and storage mechanisms, but are also safer for the environment and of lower cost compared to materials in commonly used lithium-ion batteries. Cross-linked…
Flexoelectricity, polarization induced by strain gradients, is especially pronounced in two-dimensional (2D) materials due to their mechanical flexibility and sensitivity to mechanical deformation. In nanostructures with sub-nm curvature,…
We study the effects of charge polarization on the extended physical properties of superlattices, such as transmission coefficients and valence band structure. We consider both linear and parabolic modulation of the band edge. Based on the…
We perform density functional theory calculations on a series of armchair and zigzag nanotubes of diameters less than 1nm using the all-electron Full-Potential(-Linearised)-Augmented-Plane-Wave (FPLAPW) method. Emphasis is laid on the…
In this paper we systematically analyze the electronic structures of polar and nonpolar wurtzite-InN/GaN quantum dots and their modification due to the quantum-confined Stark effect caused by intrinsic fields. This is achieved by combining…
Significant effort has been devoted to mitigating polarization fields in nitride LEDs, as these fields are traditionally viewed as detrimental to light emission, particularly for red emission. Contrary to this prevailing notion, we…