Related papers: BAs and boride III-V alloys

The versatile range of applications for two-dimensional (2D) materials has encouraged scientists to further engineer the properties of these materials. This is often accomplished by stacking layered materials into more complex van der Waals…

We investigate the chemical substitution of group 5 into BaFe2As2 (122) iron arsenide, in the effort to understand why Fe-site hole doping of this compound (e.g., using group 5 or 6) does not yield bulk superconductivity. We find an…

The bandstructure of the zinc-blende phase of AlN, GaN, InN is calculated employing the exact-exchange (EXX) Kohn-Sham density-functional theory and a pseudopotential plane-wave approach. The cation semicore d electrons are treated both as…

Doped semiconductors can exhibit metallic-like properties ranging from superconductivity to tunable localized surface plasmon resonances. Diamond is a wide-bandgap semiconductor that is rendered electronically active by incorporating a hole…

The GaAs/GaAsN interface band offset is calculated from first principles. The electrostatic potential at the core regions of the atoms is used to estimate the interface potential and align the band structures obtained from respective bulk…

The substitution of Mn in the III-V diluted magnetic semiconductors leads to a strong electron scattering on impurities. Besides the features induced in the valence band by the hybridization with the Mn d-states, also the conduction band is…

The interplay between topological materials and local symmetry breaking gives rise to diverse topological quantum phenomena. A notable example is the parity anomalous semimetal (PAS), which hosts a single unpaired gapless Dirac cone with a…

Relaxations at nonpolar surfaces of III-V compounds result from a competition between dehybridization and charge transfer. First principles calculations for the (110) and (10$\bar{1}$0) faces of zincblende and wurtzite AlN, GaN and InN…

III-VI post-transition metal chalcogenides (InSe and GaSe) are a new class of layered semiconductors, which feature a strong variation of size and type of their band gaps as a function of number of layers (N). Here, we investigate…

Strong electron interactions in solids increase effective mass, and shrink the electronic bands [1]. One of the most unique and robust experimental facts about iron-based superconductors [2-4] is the renormalization of the conduction band…

Due to their wide band gaps, III-N materials can exhibit behaviors ranging from the semiconductor class to the dielectric class. Through an analogy between a Metal/AlGaN/AlN/GaN diode and a MOS contact, we make use of this dual nature and…

We performed ab initio simulations aimed at identifying the atomistic and electronic structure origin of the high valence and conduction band, and band gap tunability of halide perovskites. We found that the two key ingredients are the…

In the framework of four-band model of superconductivity in iron arsenides proposed by Barzykin and Gor'kov we analyze the gap ratios on hole - like and electron - like Fermi - surface cylinders. It is shown that experimentally observed…

Thermal transport in bulk ternary III-V arsenide (III-As) semiconductor alloys was investigated using equilibrium molecular dynamics with optimized Albe-Tersoff empirical interatomic potentials. Existing potentials for binary AlAs, GaAs,…

The emerging wide bandgap BAlN alloys have potentials for improved III-nitride power devices including high electron mobility transistor (HEMT). Yet few relevant studies have been carried. In this work, we have investigated the use of the…

Chemical bonding and electronic structure of MgB2, a boron-based newly discovered superconductor, is studied using self-consistent band structure techniques. Analysis of the transformation of the band structure for the hypothetical series…

We report a systematic study of structural and transport properties in single crystals of Ba(Fe_(1-x)Ru_x)_2As_2 for x ranging from 0 to 0.5. The isovalent substitution of Fe by Ru leads to an increase of the a parameter and a decrease of…

Recently synthesized two-dimensional (2D) boron, borophene, exhibits a novel metallic behavior rooted in the s-p orbital hybridization, distinctively different from other 2D materials such as sulfides/selenides and semi-metallic graphene.…

Searching the novel 2D semiconductor is crucial to develop the next-generation low-dimensional electronic device. Using first-principles calculations, we propose a class of unexplored binary V-V compound semiconductor (PN, AsN, SbN, AsP,…

Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on…