Related papers: Low-density silicon allotropes for photovoltaic ap…
This paper reports state-of-the-art electronic structure calculations on the deposition of strontium on the technologically relevant, (001) orientated silicon surface. We identified the surface reconstructions from zero to four thirds…
Anisotropy in crystals plays a pivotal role in many technological applications. For example, anisotropic electronic and thermal transport are thought to be beneficial for thermoelectric applications, while anisotropic mechanical properties…
First principles molecular dynamics simulations reveal a liquid-liquid phase transition in supercooled elemental silicon. Two phases coexist below $T_c\approx 1232K$. The low density phase is nearly tetra-coordinated, with a pseudogap at…
Silicon is the most popular material used in electronic devices. However, its poor optical properties owing to its indirect band gap nature limit its usage in optoelectronic devices. Here we present the discovery of super-stable…
We analyze the occurrence of in-plane anisotropy in the electronic, magnetic, elastic and transport properties of more than one thousand 2D materials from the C2DB database. We identify hundreds of anisotropic materials and classify them…
The deposition of one silicon monolayer on Ag(111) gives rise to a set of superstructures depending on growth conditions. These superstructures are correlated to the epitaxy between the honeycomb structure of silicon (so called silicene)…
The growing demand for more efficient data transmission has made nanoscale high-throughput all-optical switching a critical requirement in modern telecommunication systems. Metasurface-based platforms offer unique advantages because of…
Silicon photonics is becoming a leading technology in photonics, displacing traditional fiber optic transceivers in long-haul and intra-data-center links and enabling new applications such as solid-state LiDAR (Light Detection and Ranging)…
Silicene, a monolayer of silicon atoms tightly packed into a two-dimensional honeycomb lattice, is the challenging hypothetical reflection in the silicon realm of graphene, a one-atom thick graphite sheet, presently the hottest material in…
Silicene is an intriguing silicon allotrope with a honeycomb lattice structure similar to graphene with slightly buckled geometry. Molybdenum disulfide (MoS2), on the other hand, is a significant 2D transition metal dichalcogenide that has…
We present a comprehensive and integrated model-independent ab initio study of the structural, cohesive, electronic, and optical properties of silicon quantum dots of various morphologies and sizes in the framework of all-electron static…
The search of direct-gap Si-based semiconductors is of great interest due to the potential application in many technologically relevant fields. This work examines the incorporation of He as a possible route to form a direct band gap in Si.…
Besides the chemical constituents, it is the lattice geometry that controls the most important material properties. In many interesting compounds, the arrangement of elements leads to pronounced anisotropies, which reflect into a varying…
Since the photoconversion efficiency $\eta$ of the silicon-based solar cells (SCs) under laboratory conditions is approaching the theoretical fundamental limit, further improvement of their performance requires theoretical modeling and/or…
Organic molecular crystals are appealing for next-generation optoelectronic applications, most notably due to their multiexciton generation process that can increase the efficiency of photovoltaic devices. However, a general understanding…
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…
We calculate bending moduli along the principal directions for thirty-two select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Groups IV, V, III-V…
Since thin-film silicon solar cells have limited optical absorption, we explore the effect of a nanostructured back reflector to recycle the unabsorbed light. As a back reflector we investigate a 3D photonic band gap crystal made from…
Silicon exhibits several metastable allotropes which recently attracted attention in the quest for materials with superior (e.g. optical) properties, compatible with Si technology. In this work we shed light on the atomic-scale mechanisms…
Crystalline semiconductors may exist in different polytypic phases with significantly different electronic and optical properties. In this paper, we calculate the electronic structure and optical properties of diamond, Si and Ge in the…