相关论文: Helium Incorporation Stabilized Direct-gap Silicid…

Crystal defects, traditionally viewed as detrimental, are now being explored for quantum technology applications. This study focuses on stacking faults in silicon and germanium, forming hexagonal inclusions within the cubic crystal and…

Isolated oxygen impurities and fully oxidized structures of four stable two-dimensional (2D) SiS structures are investigated by {\em ab initio} density functional calculations. Binding energies of oxygen impurities for all the four 2D SiS…

Silicon materials play a key role in many technologically relevant fields, ranging from the electronic to the photovoltaic industry. A systematic search for silicon allotropes was performed by employing a modified ab initio minima hopping…

The electronic structure and energetic stability of A$_2$BX$_6$ halide compounds with the cubic and tetragonal variants of the perovskite-derived K$_2$PtCl$_6$ prototype structure are investigated computationally within the frameworks of…

Understanding the covalent clathrate formation is a crucial point for the design of new superhard materials with intrinsic coupling of superhardness and metallic conductivity. Silicon clathrates have the archetype structures that can serve…

We present a combined experimental and theoretical analysis of the evolution of the near-band gap electronic and optical properties of Si$_{x}$Ge$_{1-x-y}$Sn$_{y}$ alloys lattice-matched to Ge and GaAs substrates. We perform…

Changes in atomic coordination numbers at high pressures are fundamental to condensed-matter physics because they initiate the emergence of unexpected structures and phenomena. Silicon is capable of forming eight-, nine-, and…

The epitaxial growth of germanium on silicon leads to the self-assembly of SiGe nanocrystals via a process that allows the size, composition and position of the nanocrystals to be controlled. This level of control, combined with an inherent…

A highly conductive metallic gas that is quantum mechanically confined at a solid-state interface is an ideal platform to explore nontrivial electronic states that are otherwise inaccessible in bulk materials. Although two-dimensional…

The cubic polytype of silicon (Si) is the most commercialized semiconductor material and finds applications in numerous electronic and optoelectronic devices such as solar cells. However, recent reports on the synthesis of the hexagonal 4H…

Hyperdoped metastable sulfur atoms endow crystalline silicon with a strong sub-bandgap light absorption. In order to explore such metastable states, we develop a new high-throughput first-principles calculation method to search for all of…

Two-dimensional (2D) material heterostructures have attracted considerable attention owing to their interesting and novel physical properties, which expand the possibilities for future optoelectronic, photovoltaic, and nanoelectronic…

First principles FPLAPWcalculations were performed in the framework of Density Functional Theory (DFT), to study the electronic structures and magnetic properties for the new full-Heusler compounds: Sc2CoZ (Z=Si, Ge, Sn). The investigated…

Si-SiOx superlattices are among the candidates that have been proposed as high band gap absorber material in all-Si tandem solar cell devices. Due to the large potential barriers for photoexited charge carriers, transport in these devices…

Semiconductors simultaneously possessing high carrier mobility, moderate bandgap, and ambient environment stability are so important for the modern industry, and Si-based semiconducting materials can match well with the previous silicon…

Using first-principles plane wave calculations, we investigate two dimensional honeycomb structure of Group IV elements and their binary compounds, as well as the compounds of Group III-V elements. Based on structure optimization and phonon…

Titanium dioxide (TiO2) is a wide band gap semiconducting material which is promising for photocatalysis. Here we present first-principles calculations to study the pressure dependence of structural and electronic properties of two TiO2…

Two-dimensional (2D) materials have wide applications towards electronic devices, energy storages, and catalysis, et al. So far, most of the pure element 2D materials are composed of group IIIA,IVA, and VA elements. Beyond the scope, the…

We report density-functional-theory calculations of the electronic band structures and optical absorption spectra of two-dimensional crystals of Ga$_2$X$_2$ (X=S, Se, and Te). Our calculations show that all three two-dimensional materials…

In this study, the optoelectronic properties of a monolithically integrated series-connected tandem solar cell are simulated. Following the large success of hybrid organic-inorganic perovskites, which have recently demonstrated large…