A5052307795- Quantum Dots Synthesis And Properties
- Perovskite Materials and Applications
- Chalcogenide Semiconductor Thin Films
- Thermal properties of materials
- Crystal Structures and Properties
- High-pressure geophysics and materials
- Advanced Thermoelectric Materials and Devices
- Copper-based nanomaterials and applications
- ZnO doping and properties
- Magnetic and transport properties of perovskites and related materials
- Electronic and Structural Properties of Oxides
- Machine Learning in Materials Science
- Thermal Expansion and Ionic Conductivity
- Inorganic Fluorides and Related Compounds
- 2D Materials and Applications
- Photorefractive and Nonlinear Optics
- Nuclear materials and radiation effects
- Advancements in Semiconductor Devices and Circuit Design
- Luminescence Properties of Advanced Materials
- Advanced Condensed Matter Physics
- Quantum and electron transport phenomena
- Microwave Dielectric Ceramics Synthesis
- Physics of Superconductivity and Magnetism
University of Birmingham
2024-2025
UCLouvain
2022-2024
Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine
2023-2024
Over one hundred years have passed since the discovery of p-type transparent conducting material copper iodide, predating concept "electron-hole" itself. Supercentenarian status notwithstanding, little is understood about charge transport mechanisms in CuI. Herein, a variety modeling techniques are used to investigate properties CuI, and limitations hole mobility over experimentally achievable carrier concentrations discussed. Poor dielectric response responsible for extensive scattering...
Transparent conducting oxides are indispensable in a wide range of technological applications. However, materials that effectively combine high transparency with excellent carrier conductivity remain limited, the field primarily relying on few well‐established systems, such as indium tin oxide (ITO) and aluminum‐doped zinc (AZO). Recently, Sb(V) have emerged promising alternative class materials, potential to compete these state‐of‐the‐art oxides. Herein, Sb 2 O 5 ZnSb 6 examined using an...
The chalcogenide perovskite <a:math xmlns:a="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"><a:msub><a:mrow><a:mi>Ba</a:mi><a:mi>Zr</a:mi><a:mi mathvariant="normal">S</a:mi></a:mrow><a:mn>3</a:mn></a:msub></a:math> has attracted much attention as a promising solar absorber for thin-film photovoltaics. Here we use first-principles calculations to evaluate its carrier transport and defect properties. We find that <e:math xmlns:e="http://www.w3.org/1998/Math/MathML"...
The mobility of carriers, as limited by their scattering with phonons, can now routinely be obtained from first-principles electron-phonon coupling calculations. However, so far, most computations have relied on some form simplification the linearized Boltzmann transport equation based either self-energy or momentum relaxation-time constant approximations. Here, we develop a high-throughput infrastructure and an automatic workflow compute 67 phonon-limited mobilities in semiconductors. We...
Over one hundred years have passed since the discovery of p-type transparent conducting material copper iodide, pre-dating concept ``electron-hole'' itself. Supercentenarian status notwithstanding, little is understood about charge transport mechanisms in \ce{CuI}. Herein, a variety modelling techniques are used to investigated properties \ce{CuI}, and limitations hole mobility over experimentally achievable carrier concentrations discussed. Poor dielectric response responsible for extensive...
There is tremendous interest in employing collective excitations of the lattice, spin, charge, and orbitals to tune strongly correlated electronic phenomena. We report such an effect a ruthenate, Ca3Ru2O7, where two phonons with strong electron-phonon coupling modulate pseudogap as well mediate charge spin density wave fluctuations. Combining temperature-dependent Raman spectroscopy functional theory reveals phonons, B2P B2M, that are coupled electrons whose scattering intensities...
Nonlinear optical (NLO) crystals with superior properties are significant for advancing laser technologies and applications. Introducing rare earth metals to borates is a promising effective way modify the electronic structure of crystal improve its in visible ultraviolet range. In this work, we computationally discover inversion symmetry breaking EuBa 3 (B O 6 ) , which was previously identified as centric, demonstrate noncentrosymmetry via synthesizing single first time by floating zone...
The chalcogenide perovskite BaZrS$_3$ has attracted much attention as a promising solar absorber for thin-film photovoltaics. Here, we use first-principles calculations to evaluate its carrier transport and defect properties. We find that phonon-limited electron mobility of 37 cm$^2$/Vs comparable in halide perovskites but lower hole 11 cm$^2$/Vs. computations indicate is intrinsically n-type due shallow sulfur vacancies, strong compensation by vacancies will prevent attempts make it p-type....
Thin-film photovoltaics offers a path to significantly decarbonize our energy production. Unfortunately, current materials commercialized or under development as thin-film solar cell absorbers are far from optimal they show either low power conversion efficiency issues with earth-abundance and stability. Entirely new disruptive platforms rarely discovered the search for is traditionally slow serendipitous. Here, we use first principles high-throughput screening accelerate this process. We...
The mobility of carriers, as limited by their scattering with phonons, can now routinely be obtained from first-principles electron-phonon coupling calculations. However, so far, most computations have relied on some form simplification the linearized Boltzmann transport equation based either self-energy, momentum- or constant relaxation time approximations. Here, we develop a high-throughput infrastructure and an automatic workflow compute 69 phonon-limited mobilities in semiconductors. We...