Related papers: Heterostructure Engineering for Wurtzite LaN
Scaling wide-band-gap semiconductors to the ultrathin limit offers a transformative pathway for power electronics, with gallium nitride (GaN) representing a cornerstone material in this class. However, the operational resilience and…
GaN based high electron mobility transistors show promise in numerous device applications which elicits the need for accurate models of bulk, surface, and interface electronic properties. We detail here a hybrid density functional theory…
Unlike c-plane nitrides, ``non-polar" nitrides grown in e.g. the a-plane or m-plane orientation encounter anisotropic in-plane strain due to the anisotropy in the lattice and thermal mismatch with the substrate or buffer layer. Such…
The strain configuration induced by the lattice mismatch in a core-shell nanowire is calculated analytically, taking into account the crystal anisotropy and the difference in stiffness constants of the two materials. The method is applied…
Recent advances in creating complex oxide heterostructures, interfaces formed between two different transition metal oxides, have heralded a new era of materials and physics research, enabling a uniquely diverse set of coexisting physical…
A modified model of metal-semiconductor contacts is applied to analyze the capacitance-voltage and current-voltage characteristics of metal-ferroelectric-metal structures. The ferroelectric polarization is considered as a sheet of surface…
Hexagonal boron nitride (hBN)-long-known as a thermally stable ceramic-is now available as atomically smooth, single-crystalline flakes, revolutionizing its use in optoelectronics. For nanophotonics, these flakes offer strong…
Perovskite material such as BCZT (Ba$_{0.875}$Ca$_{0.125}$(Zr$_{0.125}$Ti$_{0.875}$)O$_{3}$) is well known for its high value of piezoceramic properties and Curie temperature which has potential applications in sensors, actuators,…
Novel materials with large electro-optic (EO) coefficients are essential for developing ultra-compact broadband modulators and enabling effective quantum transduction. Compared to lithium niobate, the most widely used nonlinear optical…
Metastable wurtzite crystal phases of semiconductors comprise enormous potential for high-performance electro-optical devices, owed to their extended tunable direct band gap range. However, synthesizing these materials in good quality and…
The structural similarity between hexagonal boron nitride (h-BN) and graphene nanoribbons allows for the formation of heterojunctions with small chain stress. The combination of the insulation nature of the former and the quasi-metallic…
The field of thermoelectric materials has undergone a revolutionary transformation over the last couple of decades as a result of the ability to nanostructure and synthesize myriads of materials and their alloys. The ZT figure of merit,…
We demonstrate that the conventional application of linear models to the analysis of optoelectromechanical properties of nanostructures in bandstructure engineering could be inadequate. The focus of the present paper is on a model based on…
Wurtzite ferroelectrics (e.g., $\mathrm{Al_{0.93}B_{0.07}N}$) are being explored for high-temperature and emerging near-, or in-compute, memory architectures due to the material advantages offered by their large remanent polarization and…
Perovskite-type ternary nitrides with predicted exciting ferroelectricity and many other outstanding properties hold great promise to be an emerging class of advanced ferroelectrics for manufacturing diverse technologically important…
Rational design of artificial lattices yields effects unavailable in simple solids, and vertical superlattices of multilayer semiconductors are already used in optical sensors and emitters. Manufacturing lateral superlattices remains a much…
Machine learning is changing how we design and interpret experiments in materials science. In this work, we show how unsupervised learning, combined with ab initio modeling, improves our understanding of structural metastability in…
We investigate van der Waals (vdW) heterostructures made of germanene, stanene or silicene with hexagonal Boron Nitride (h-BN). The intriguing topological properties of these buckled honeycomb materials can be maintained and further…
We revisit first-principles predictions of structural, ferroelectric, and electronic properties in aluminum-based III-V nitride alloys, focusing on Al1-xScxN and Al1-xBxN. Using density functional theory within a unified 48-atom supercell…
We performed a first principles investigation on the structural, electronic, and optical properties of crystals made of chemically functionalized adamantane molecules. Several molecular building blocks, formed by boron and nitrogen…