相关论文: Automated Discovery of Wurtzite Solid Solutions wi…
Modifying the optoelectronic properties of nanostructured materials through introduction of dopant atoms has attracted intense interest. Nevertheless, the approaches employed are often trial and error, preventing rational design. We…
Wurtzite LaN (wz-LaN) is a semiconducting nitride with favorable piezoelectric and ferroelectric properties, making it promising for applications in electronics. We use first-principles density functional theory with a hybrid functional to…
Exploration of structure-property relationships as a function of dopant concentration is commonly based on mean field theories for solid solutions. However, such theories that work well for semiconductors tend to fail in materials with…
The rational design of two-dimensional piezoelectric materials has recently garnered great interest due to their increasing use in technological applications, including sensor technology, actuating devices, energy harvesting, and medical…
Multi-principal element alloys open large composition spaces for alloy development. The large compositional space necessitates rapid synthesis and characterization to identify promising materials, as well as predictive strategies for alloy…
Doping is an effective way to tune the property of metal oxides1-5, for achieving functional oxide electronics6-8. Previously we developed a controllable hydrogen doping technology at ambient conditions by use of electron-proton synergistic…
Surface doping of ZnO allows for tailoring the surface chemistry of the material while preserving the superb electronic structure of the bulk. Apart from obvious changes in adsorption energies and activation energies for catalysis, surface…
The structure and dielectric properties of 6% $\rm{Sr}^{2+}$-substituted, modified Lead Zirconium Titanate (PZT) piezoelectric ceramic, with composition…
Renewed interest has been witnessed in utilizing the piezoelectric response of $PbZr_{0.52}Ti_{0.48}O_{3}$ (PZT) films on glass substrates for applications such as data storage and adaptive optics. Accordingly, new methodologies are being…
Compositional disorder induces myriad captivating phenomena in perovskites. Target-driven discovery of perovskite solid solutions has been a great challenge due to the analytical complexity introduced by disorder. Here, we demonstrate that…
Fluorite structure ferroelectrics, especially hafnium oxide, are widely investigated for their application in non-volatile memories, sensors, actuators, RF devices and energy harvesters. Due to the metastable nature of the ferroelectric…
The discovery of high-performance thermoelectric (TE) materials for advancing green energy harvesting from waste heat is an urgent need in the context of looming energy crisis and climate change. The rapid advancement of machine learning…
Piezoelectric materials play a vital role in energy harvesting, piezotronics and various self-powered sensing applications. The piezoelectric strength of 2D materials is limited by the carrier charge screening, leading to reduced open…
Wurtzite-type ferroelectrics are highly promising for next-generation microelectronic devices due to their ferroelectric properties and integration with exiting semiconductors. However, their high coercive fields, which are close to…
We report a high throughput computational search for two-dimensional ferroelectric materials. The starting point is 252 pyroelectric materials from the computational 2D materials database (C2DB) and from these we identify 64 ferroelectric…
In this work, we report the combined effect of donor (Nd) and acceptor (Li) co-doping at the Zn-site of ZnO ceramics on structural, microstructural and dielectric properties. Combining experimental observations with DFT based theoretical…
Regression machine learning is widely applied to predict various materials. However, insufficient materials data usually leads to a poor performance. Here, we develop a new voting data-driven method that could generally improve the…
First-principles calculations based on density functional theory have been carried out to understand the mechanism of fabricating As-doped p-type ZnO semiconductors. It has been confirmed that AsZn-2VZn complex is the most plausible…
The weighted density approximation, its implementation and its application to ferroelectric materials is discussed. Calculations are presented for several perovskite oxides and related materials. In general the weighted density…
The properties of ferroelectric materials, such as lead zirconate titanate (PZT), are heavily influenced by the interaction of defects with domain walls. These defects are either intrinsic, or are induced by the addition of dopants. We…