相关论文: Automated Discovery of Wurtzite Solid Solutions wi…
It is well known that the high electric conductivity, large Seebeck coefficient, and low thermal conductivity are preferred for enhancing thermoelectric performance, but unfortunately, these properties are strongly inter-correlated with no…
This paper demonstrates the significant benefits of exploiting highly aligned porosity in piezoelectric and pyroelectric materials for improved energy harvesting performance. Porous lead zirconate (PZT) ceramics with aligned pore channels…
Most traditional semiconductor materials are based on the control of doping densities to create junctions and thereby functional and efficient electronic and optoelectronic devices. The technology development for halide perovskites had…
Diffusion couples Zn/CuxTiy were prepared by the melting contact method and then annealed at 663K for various times. Using scanning electron microscopy (SEM) with energy dispersive X-ray spectroscopy (EDS), we discovered 7 new systems, i.e.…
The discovery of topological quantum states marks a new chapter in both condensed matter physics and materials sciences. By analogy to spin electronic system, topological concepts have been extended into phonons, boosting the birth of…
For a material that is a half-metal, there should exist a range of compositions for half-metallicity. This compositional range can be expressed in terms of electron count and computed. We investigate electronic and magnetic properties of…
We propose machine learning (ML) models to predict the electron density -- the fundamental unknown of a material's ground state -- across the composition space of concentrated alloys. From this, other physical properties can be inferred,…
Two-dimensional transitional metal dichalcogenide (TMD) field-effect transistors (FETs) are promising candidates for future electronic applications, owing to their excellent transport properties and potential for ultimate device scaling.…
Efficient thermoelectric materials are highly desirable, and the quest for finding them has intensified as they could be promising alternatives to fossil energy sources. Here we present a general first-principles approach to predict, in…
In this letter, we have investigated the third-order optical nonlinearities of high-quality Ni doped ZnO nanorods crystallized in wurtzite lattice, prepared by the wet chemical method. In our experiments, we found that the two photon…
This paper develops a smooth model identification and self-learning strategy for dynamic systems taking into account possible parameter variations and uncertainties. We have tried to solve the problem such that the model follows the changes…
We investigated the influence of doping antiferromagnetic MnN in polycrystalline MnN/CoFe exchange bias systems, showing high exchange bias of up to 1800 Oe at room temperature. The thermal stability of those systems is limited by nitrogen…
Polar metals characterized by the simultaneous coexistence of ferroelectric distortions and metallicity have attracted tremendous attention. Developing such materials at low dimensions remains challenging since both conducting electrons and…
Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces across chemically diverse compounds at reduced computational cost.…
Emergence of inorganic metal halide perovskites as multifunctional optoelectronic materials are due to their exceptional tunability in optoelectronic properties. This study sought to enhance the physical and mechanical properties of…
The surface frustrated Lewis pairs (SFLPs) open up new opportunities for substituting noble metals in the activation and conversion of stable molecules. However, the applications of SFLPs on a larger scale are impeded by the complex…
Machine learning has emerged as a novel tool for the efficient prediction of materials properties, and claims have been made that machine-learned models for the formation energy of compounds can approach the accuracy of Density Functional…
Tailoring the optical properties and electronic doping in transition metal dichalcogenides (TMDs) is a central strategy for developing innovative systems with tunable characteristics. In this context, pyroelectric materials, which hold the…
Ferroelectric solid solutions usually exhibit giant dielectric response and high piezoelectricity in the vicinity of the morphotropic phase boundary (MPB), where the structural phase transitions between the rhombohedral and the tetragonal…
Polaron binding energy and effective mass are calculated for semiconductors with wurtzite crystalline structure from the first order electron-phonon corrections to the self-energy. A recently introduced Frohlich-like electron-phonon…