Related papers: Screening and understanding Li adsorption on 2-dim…
We give the results of density functional calculations for graphene with a widely varying fluorine adsorptions. We give a systematic analysis of the adsorption energies, lattice constants, bulk modulus, bandgap openings, and magnetic…
The screening problem for the Coulomb potential of a charge located in a two-dimensional (2D) system has an intriguing solution with a power law distance screening factor due to out-of-plane electrical fields. This is crucially different…
Silicon photonics provides a versatile platform for large-scale integration of optical functions, but its weak intrinsic nonlinear response limits the realization of active, intensity-dependent functionalities. Hybrid integration of…
The scientific community has witnessed tremendous expansion of research on layered (i.e. two-dimensional, 2D) materials, with increasing recent focus on applications to photonics. Layered materials are particularly exciting for manipulating…
The optical absorption properties of graphene wrapped dielectric particles have been investigated by using Mie scattering theory and exact multi-scattering method. It is shown that subwavelength strong absorption in infrared spectra can…
Highly energetic ions traversing a two-dimensional material such as graphene produce strong electronic excitations. Electrons excited to energy states above the work function can give rise to secondary electron emission, reducing the amount…
Devices made from two dimensional materials such as graphene and transition metal dichalcogenides exhibit remarkable electronic properties of interest to many subdisciplines of nanoscience. Owing to their 2D nature, their quality is highly…
We calculate the long-wavelength static screening properties of both neutral and doped graphene in the framework of density-functional theory. We use a plane-wave approach with periodic images in the third dimension and truncate the Coulomb…
From ripples to defects, edges and grain boundaries, the 3D atomic structure of 2D materials is critical to their properties. However the damage inflicted by conventional 3D analysis precludes its use with fragile 2D materials, particularly…
The capacity and stability of constituent electrodes determine the performance of Li-ion batteries. In this study, density functional theory is employed to explore the potential application of recently synthesized two dimensional…
The use of a novel three-dimensional graphene structure allows circumventing the limitations of the two-dimensional nature of graphene and its application in hydrogen absorption. Here we investigate hydrogen-bonding on monolayer graphene…
Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based, periodic density functional theory. A reasonably large 5x5 surface unit…
Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…
Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient Li-ion batteries. Spinel-type cathode materials Li$_x$Mn$_2$O$_4$…
Slow-light enhanced absorption in liquid-infiltrated photonic crystals has recently been proposed as a route to compensate for the reduced optical path in typical lab-on-a-chip systems for bio-chemical sensing applications. A simple…
2D materials hold transformative promise for next-generation nanoelectronics. However, successfully integrating these materials from laboratory-scale discoveries into real-world devices depends on precisely controlling their properties,…
Generation of photocurrent via photon drag effect enables very fast light detection with response time limited by momentum relaxation. At the same time, photon drag in bulk uniform samples is small by the virtue of small photon momentum. We…
The geometric and electronic properties of Bi-adsorbed monolayer graphene, enriched by the strong effect of substrate, are investigated by first-principles calculations. The six-layered substrate, corrugated buffer layer, and slightly…
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%.
For opto-electronic and photo-voltaic applications of perovskites, it is essential to know the optical properties and intrinsic losses of the used materials. A systematic microscopic analysis is presented for the example of methylammonium…