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The development of reversible hydrogen storage materials has become crucial for enabling carbon-neutral energy systems. Based on this, the present work investigates the hydrogen storage on the sodium-decorated P-C$_3$N (Na@P-C$_3$N), a…
Building on our earlier study, we examine the kinetic barriers to decomposition of alane, AlH$_3$, on the Si(001) surface, using the nudged elastic band (NEB) approach within DFT. We find that the initial decomposition to AlH with two H…
The puzzling experimental observations of Ag addimer formation on the Si(100) surface upon vapor deposition at low temperature, even as low as 140 K, reported by Huang et al. [Phys. Chem. Chem. Phys. 2021, 23, 4161], is explained by facile…
The engineering of the optical response of materials is a paradigm that demands microscopic-level accuracy and reliable predictive theoretical tools. Here we compare and contrast the dispersive permittivity tensor, using both a low-energy…
In this article, density functional theory (DFT) and natural bond orbital (NBO) calculations are performed to understand experimental observations of dissociative electron attachment (DEA) to SO$_2$. The molecular structure, fundamental…
The adsorption of metal atoms on nanostructures, such as graphene and nanotubes, plays an important role in catalysis, electronic doping, and tuning material properties. Quantum chemical calculations permit the investigation of this process…
Boron-doped silicon detectors used in high radiation environments like the future HL-LHC show a degradation in device performance due to the radiation induced deactivation of the active boron dopant. This effect, known as the so-called…
In this paper, we introduce a novel, adapted approach for computing gas adsorption properties in porous materials. We analyze the Dubinin-Polanyi's adsorption model and investigate various frameworks to estimate its required essential…
Control of dopants in silicon remains the most important approach to tailoring the properties of electronic materials for integrated circuits, with Group V impurities the most important n-type dopants. At the same time, silicon is finding…
Diamond, a well-known wide-bandgap insulator, becomes a low-temperature superconductor upon substitutional doping of carbon with boron. However, limited boron solubility and significant lattice disorder introduced by boron doping prevent…
Two-dimensional (2D) semiconductors are likely to dominate next-generation electronics due to their advantages in compactness and low power consumption. However, challenges such as high contact resistance and inefficient doping hinder their…
Time-dependent density functional theory (TDDFT) has been applied to the calculation of absorption spectra for two-dimensional atomic layer materials. We reveal that the character of the first bright exciton state of bi-layer hexagonal…
Promising results reported in our previous works led us to think that production of B powder plays a crucial role in MgB2 synthesis. A new method for boron preparation has been developed in our laboratory. This particular process is based…
When combined with graphene, hexagonal boron nitride (h-BN) is an ideal substrate and gate dielectric with which to build metalh-BN|graphene field-effect devices. We use first-principles density functional theory (DFT) calculations for…
The preferred location of boron and phosphorus in oxidized free-standing Si nanoparticles was investigated using a first-principles density functional approach. The calculated formation energies indicate that P should segregate to the…
The equation of state (EOS) of materials at warm dense conditions poses significant challenges to both theory and experiment. We report a combined computational, modeling, and experimental investigation leveraging new theoretical and…
We present a modified Marrone-Treanor model for dissociation with rate parameters derived exclusively from quasiclassical trajectory calculations on ab initio potential energy surfaces. Analysis of the trajectory dataset for reactant O2 and…
We introduce two-dimensional borane, a single-layered material of BH stoichiometry, with promising electronic properties. We show that, according to Density Functional Theory calculations, two-dimensional borane is semimetallic, with two…
We study the hydrogen storage properties of planar boron sheets and compare them to those of graphene. The binding of molecular hydrogen to the boron sheet (0.05 eV) is stronger than that to graphene. We find that dispersion of alkali metal…
Because it is easily switched from insulator to metal either via chemical doping or electrical gating, silicon is at the core of modern information technology and remains a candidate platform for quantum computing. The metal-to-insulator…