Related papers: Why does silicon have an indirect band gap?

The band offsets between crystalline and hydrogenated amorphous silicon (a-Si:H) are key parameters governing the charge transport in modern silicon hetrojunction solar cells. They are an important input for macroscopic simulators that are…

The bonding properties of tilt boundary in poly-silicon and the effect of interstitial impurities are investigated by first-principles. In order to obtain thorough information on the nature of chemical bondings in these solid systems, an…

In this paper we analyze theoretically how the introduction of the third component into the two-dimensional photonic crystal influences the photonic band structure and the density-of-states of the system. We consider the periodic array of…

We report first-principles results on the electronic structure of various silicene structures. For planar and simply buckled silicenes, we confirm their zero-gap nature and show a significant renormalization of their Fermi velocity by…

Density functional theory (DFT) based calculations have been conducted to draw a broad picture of pressure induced band structure evolution in various phases of organic and inorganic halide perovskite materials. Under a wide range of…

Graphene is a new material that exhibits remarkable properties from both fundamental and applied issues. This is a 2D matter system whose physical and mechanical features have been approached by using tight binding model, first principle…

Two Dimensional (2D) Transition Metal Dichalcogenides (TMDs) possess a large direct band gap which has been experimentally observed to shrink with increasing charge carrier density (doping). The effect has been the subject of theoretical…

In our present work, five previously proposed sp$^3$ carbon crystals were suggested as silicon allotropes and their stabilities, electronic and optical properties were investigated by first-principles method. We find that these allotropes…

Superconducting heterostructures with spin-active materials have emerged as promising platforms for engineering topological superconductors featuring Majorana bound states at surfaces, edges and vortices. Here we present a method for…

We predict the structural interaction of crystalline solid-melt interfaces using amplitude equations which are derived from classical density functional theory or phase-field-crystal modeling. The solid ordering decays exponentially on the…

Traditional solid-state physics has long correlated the optical properties of materials with their electronic structures. However, recent discoveries of intrinsic gapped metals have challenged this classical view. Gapped metals possess…

Interlayer coupling between individual unit layers has played a critical role for layer-dependent properties in two-dimensional (2D) materials. While recent studies have revealed the significant degrees of interlayer interactions, the…

Bilayer graphene has drawn significant attention due to the opening of a band gap in its low energy electronic spectrum, which offers a promising route to electronic applications. The gap can be either tunable through an external electric…

Lactose is widely used in agri-food and pharma industries. New materials that can be obtained from renewable sources are currently being sought. I have studied the effect of hydrostatic pressure on structural properties of currently known…

Before assessing the suitability of a semiconductor for specific applications, the first question to ask is whether it possesses a direct or indirect band gap. This distinction is fundamental, as the operation of devices such as…

Proximity effect is used to generate effective topological superconductor by placing strong spin orbit interacting metals with superconducting materials, aiming to produce Majorana zero modes useful for topologically protected quantum…

We study the geometric and electronic structures of silicene monolayer using density functional theory based calculations. The electronic structures of silicene show that it is a semi-metal and the charge carriers in silicene behave like…

A remarkable consequence of the Hohenberg-Kohn theorem of density functional theory is the existence of an injective map between the electronic density and any observable of the many electron problem in an external potential. In this work,…

Dispersionless (flat) electronic bands are investigated regarding their conductance properties. Due to "caging" of carriers these bands are usually insulating at partial filling, at least on the non-interacting level. Considering the…

Complexity in materials often arises from competing interactions at the atomic length scale. One such example are the strongly correlated heavy-fermion materials where the competition between Kondo screening and antiferromagnetic ordering…