Related papers: Heterostructure Engineering for Wurtzite LaN
Using the atomic cluster expansion (ACE) framework, we develop a machine learning interatomic potential for fast and accurately modelling the phonon transport properties of wurtzite aluminum nitride. The predictive power of the ACE…
In recent years, the hybridization of hyperbolic van der Waals heterostructures with plasmonic two-dimensional nano-materials is one of the interesting research areas at THz frequencies due to the coupled features of the hybrid structure.…
The ground state structures of the A$_x$B$_{1-x}$C wurtzite (WZ) alloys with $x=$0.25, 0.5, and 0.75 are revealed by a ground state search using the valence-force field model and density-functional theory total energy calculations. It is…
Van der Waals heterostructures formed by stacking of various two-dimensional materials are promising in electronic applications. However, the performances of most reported electronic devices based on van der Waals heterostructures are far…
We study the electronic properties of GaAs nanowires composed of both the zincblende and wurtzite modifications using a ten-band k.p model. In the wurtzite phase, two energetically close conduction bands are of importance for the…
The emergence of semiconducting materials with inert or dangling bond-free surfaces has created opportunities to form van der Waals heterostructures without the constraints of traditional epitaxial growth. For example, layered…
Full-potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange-correlation potential has been applied for the study of structural, elastic and electronic properties of the…
The increasing interest of nanowhiskers for technological applications has led to the observation of the zinc-blend/wurtzite polytypism. Polytypic nanowhiskers could also play, by their characteristics, an important role on the design of…
Using density-functional theory within the generalized gradient approximation, we show that Si-based heterostructures with 1/4 layer $\delta$-doping of {\em interstitial} Mn (Mn$_{\mathrm int}$) are half-metallic. For Mn$_{\mathrm int}$…
When two-dimensional atomic layers of different materials are brought into close proximity to form van der Waals (vdW) heterostructures, interactions between adjacent layers significantly influence their physicochemical properties. These…
The nitride semiconductor materials GaN, AlN, and InN, and their alloys and heterostructures have been investigated extensively in the last 3 decades, leading to several technologically successful photonic and electronic devices. Just over…
Binary ferroelectric nitrides are promising materials for information technologies and power electronics. However, polarization switching in these materials is highly unusual. From the structural perspective, polarization reversal is…
Based on the locality principle of insulating superlattices, we apply the method of Wu {\it et al} [Phys. Rev. Letter {\bf 101}, 087610 (2008)] to the piezoelectric strains of individual layers under fixed displacement field. For a…
We demonstrate fabrication of atomically sharp interfaces between nitride antiperovskite Mn$_{3}$GaN and oxide perovskites (La$_{0.3}$Sr$_{0.7}$)(Al$_{0.65}$Ta$_{0.35}$)O$_{3}$ (LSAT) and SrTiO$_{3}$ as paradigms of…
The emerging interest in van der Waals heterostructures as new materials for opto-electronics and photonics poses questions about their stability and structure-property relations. In the framework of density-functional and many-body…
The ability to create superlattices in van der Waals (vdW) heterostructures via moir\'e interference heralded a new era in the science and technology of two-dimensional materials. Through precise control of the twist angle, flat bands and…
ZrNiSn and related half Heusler compounds are candidate materials for efficient thermoelectric energy conversion with a reported thermoelectric figure-of-merit of n-type ZrNiSn exceeding unity. Progress on p-type materials has been more…
Ternary compounds obtained by alloying wurtzite AlN with transition metals have emerged as promising materials with significantly enhanced piezoelectric characteristics relative to binary AlN. The increased electromechanical coupling in…
We report an investigation of the ferromagnetic semiconductor rare earth nitrides (RENs) for their potential for cryogenic-temperature electronics and spintronics application. We have indentified ohmic contacts suitable for the device…
Ferroelectrics are of practical interest for non-volatile data storage due to their reorientable, crystallographically defined polarization. Yet efforts to integrate conventional ferroelectrics into ultrathin memories have been frustrated…