In this paper, the electronic properties of a carbon allotrope, graphene with a kagome lattice structure, are investigated. Spin-polarized density functional theory (DFT) calculations with Grimme dispersion corrections ...

A real-space non-periodic computational framework is developed for Kohn-Sham density functional theory (DFT). The electronic structure calculation framework is based on the finite element method (FEM) where the underlying ...

Hexagonal boron nitride (h-BN) acts like a semiconductor vacuum to point defects enabling stable and controllable spin states at room temperature which qualifies them for quantum technological applications. To characterize ...

We studied the effect of strain engineering on the electronic, structural, mechanical, and optical properties of orthorhombic diboron dinitride (o-B2N2) through first-principles calculations. The 1.7-eV direct band gap ...

The ultra-small sized nanomaterials are important for basic functional components of future nanoelectronics, spintronics and sensor devices. In this study, based on first-principles density functional theory, the free-standing ...

In alignment with the efforts on miniaturizing the components of electronic devices with enhanced performance, we investigate a dielectric nanocapacitor (DNC) based on metallic borophene electrodes separated with insulating ...

Structural symmetry breaking in two-dimensional materials can lead to superior physical properties and introduce an additional degree of piezoelectricity. In the present paper, we propose three structural phases (1H,1T, ...