Related papers: Automated Discovery of Wurtzite Solid Solutions wi…
As the dielectric film thickness shrinks to ~10 nm, some traditional wurtzite piezoelectric materials demonstrate ferroelectricity through element doping. Among them, Sc doped AlN and Mg doped ZnO are the most famous examples. While it is…
The thermoelectric performance of materials exhibits complex nonlinear dependencies on both elemental types and their proportions, rendering traditional trial-and-error approaches inefficient and time-consuming for material discovery. In…
Since AlN has emerged as an important piezoelectric material for a wide variety of applications, efforts have been made to increase its piezoelectric response via alloying with transition metals that can substitute for Al in the wurtzite…
The incorporation of rare-earth elements in wurtzite nitride semiconductors, e.g., scandium alloyed aluminum nitride (ScAlN), promises dramatically enhanced piezoelectric responses, critical to a broad range of acoustic, electronic,…
(Ba,Ca)TiO$_3$ and Ba(Ti,Zr)O$_3$ solid solutions are the building blocks of lead-free piezoelectric materials that attract a renewed interest. We investigate the properties of these systems by means of first-principles calculations, with a…
Recent advances in microelectromechanical systems often require multifunctional materials, which are designed so as to optimize more than one property. Using density functional theory calculations for alloyed nitride systems, we illustrate…
Thermoelectric materials can generate clean energy by transforming waste heat into electricity. The effectiveness of thermoelectric materials is measured by the dimensionless figure of merit, ZT. The quest for high ZT materials has drawn…
The piezoelectric response is a measure of the sensitivity of a material's polarization to stress or its strain to an applied field. Using in-operando x-ray Bragg coherent diffraction imaging, we observe that topological vortices are the…
Finding cost-effective and efficient photocatalytic materials able to catalyse the water splitting reaction under visible light is one of the greatest challenges in current environmental material science. Despite that many photocatalysts…
Lead-free materials based on the $\text{(Ba,Ca)(Zr,Ti)O}_{3}$ (BCZT) system exhibit excellent electromechanical properties that can be strongly modified by small amounts of dopants. Here, we use a high throughput strategy to unravel the…
The bulk piezoelectric response, as measured by the piezoelectric modulus tensor (\textbf{d}), is determined by a combination of charge redistribution due to strain and the amount of strain produced by the application of stress (stiffness).…
Historically, the discovery and optimization of doped bulk materials has been predominantly developed through an Edisonian approach. While successful and despite the constant progress in fundamental understanding of detector materials…
We screen a large chemical space of perovskite alloys for systems with the right properties to accommodate a morphotropic phase boundary (MPB) in their composition-temperature phase diagram, a crucial feature for high piezoelectric…
Prediction of properties from composition is a fundamental goal of materials science and can greatly accelerate development of functional materials. It is particularly relevant for ferroelectric perovskite solid solutions where…
Engineered $Na_{0.75}CoO_2$ is considered a prime candidate to achieve high-efficiency thermoelectric systems to regenerate electricity from waste heat. In this work, three elements with outmost electronic configurations, (1) an open d…
Thermoelectric materials can achieve direct energy conversion between electricity and heat, thus can be applied to waste heat harvesting and solid-state cooling. The discovery of new thermoelectric materials is mainly based on experiments…
Two dimensional materials are attracting new research for optoelectronics and spintronics due to their unique physical properties. A wide range of emerging spintronic devices are achieved from parent and doped two dimensional materials.…
To realize the creation of advanced multifunctional materials in energy storage and conversion technologies, the present research evaluates the structural, electronic, magnetic, thermodynamic, mechanical, thermoelectric, piezoelectric and…
Piezoelectric materials are widely used in all kinds of industries such as electric cigarette lighters, diesel engines and x-ray shutters. However, discovering high-performance and environmentally friendly (e.g. lead-free) piezoelectric…
The discovery and optimization of high-performance materials is the basis for advancing energy conversion technologies. To understand composition-property relationships, all available data sources should be leveraged: experimental results,…