Related papers: Heterostructure Engineering for Wurtzite LaN
Lanthanum nitride (LaN) has attracted research interest in catalysis due to its ability to activate the triple bonds of N$_2$ molecules, enabling efficient and cost-effective synthesis of ammonia from N$_2$ gas. While exciting progress has…
The discovery of wurtzite ferroelectrics opens new frontiers in polar materials, yet their behavior at cryogenic temperatures remains unexplored. Here, we reveal unprecedented ferroelectric properties in ultrathin (10 nm)…
While non-nitride III-V semiconductors typically have a zincblende structure, they may also form wurtzite crystals under pressure or when grown as nanowhiskers. This makes electronic structure calculation difficult since the band structures…
We consider the effect of various defects and boundary structures on the low energy electronic properties in conducting zigzag and armchair carbon nanotubes. The tight binding model of the conduction bands is mapped exactly onto simple…
While many piezoelectric materials are known, there is still great potential to improve on the figures of merit of existing materials through compositional doping, forming solid solutions. Specifically, it has been shown that doping and…
First principles calculations based on density functional theory are performed to investigate the structural, electronic and magnetic properties of wurtzite ZnO/NiO (0001) interface. By using DFT+U method we discover that the half-metallic…
Remarkable exploitation of valence and lattice mismatch in epitaxial ferroelectric heterostructures generates physical effects not classically expected for perovskite oxides, such as 2D electron gas and polar skyrmions. However the…
Wurtzite ZnO can be substituted with up to ~30% MgO to form a metastable ZnMgO alloy while still retaining the wurtzite structure. Because this alloy has a larger band gap than pure ZnO, ZnMgO/ZnO quantum wells and superlattices are of…
Electronic and thermoelectric transport in zigzag monolayer WSe$_2$ nanoribbons are studied under monochromatic irradiation. The electronic structure is described within a six-orbital tight-binding framework constructed from the relevant…
The spontaneous and piezoelectric polarizations of III-nitrides considerably affect the operation of various III-nitride-based devices. We report an ab initio study of the spontaneous polarization (SP) and piezoelectric (PZ) constants of…
Layered ferromagnetic-piezoelectric composites show mechanical strain mediated electromagnetic coupling. Here we discuss dielectric and piezoelectric properties of ferrite-lead zirconate titanate (PZT) and lanthanum manganite-PZT samples.…
We present a first-principles study of the relationship between stress, temperature and electronic properties in piezoelectric ZnO. Our method is a plane wave pseudopotential implementation of density functional theory and density…
While $Hf_{0.5}Zr_{0.5}O_2$ (HZO) thin films hold significant promise for modern nanoelectronic devices, a comprehensive understanding of the interplay between their polycrystalline structure and electrical properties remains elusive. Here,…
Heterostructures of van der Waals bonded layered materials offer unique means to tailor dielectric screening with atomic-layer precision, opening a fertile field of fundamental research. The optical analyses used so far have relied on…
The wealth of complex polar topologies recently found in nanoscale ferroelectrics result from a delicate balance between the materials intrinsic tendency to develop a homogeneous polarization and the electric and mechanic boundary…
Wurtzite-type Al$_{1-x}$Sc$_x$N solid solutions grown by metal organic chemical vapour deposition are for the first time confirmed to be ferroelectric. The film with 230 nm thickness and x = 0.15 exhibits a coercive field of 5.5 MV/cm at a…
Due to their favorable properties and high porosity, zeolitic imidazolate frameworks (ZIFs) have recently received much limelight for key technologies such as energy storage, optoelectronics, sensorics, and catalysis. Despite the widespread…
Whereas ferroelectricity may vanish in ultra-thin ferroelectric films, it is expected to emerge in ultra-thin anti-ferroelectric films, sparking people's interest in using antiferroelectric materials as an alternative to ferroelectric ones…
Multiferroic van der Waals (vdW) heterostrucutres offers an exciting route towards novel nanoelectronics and spintronics device technology. Here we investigate the electronic and transport properties of multiferroic vdW heterostructure…
In this work we study the structural stability and electronic properties of the Beryllium sulphide nanowires (NWs) in both zinc blende (ZB) and wurtzite (WZ) phases with triangle and hexagonal cross section, using first principle…