In the realm of energy journalism, it’s crucial to stay abreast of scientific advancements that could potentially revolutionize the energy sector. Today, we delve into a recent study conducted by researchers Szymon Błazucki, Junfeng Qiao, and Nicola Marzari from the Laboratory for Materials Simulation at the École Polytechnique Fédérale de Lausanne (EPFL) in Switzerland. Their work, published in the prestigious journal Nature Communications, explores the effective mass of charge carriers in materials, a fundamental property that can significantly impact their performance in various energy applications.
The study focuses on the effective mass of charge carriers, a critical parameter that influences the electronic structure of materials. This parameter is particularly relevant in the energy industry, as it can help assess the performance of materials in electronics, thermoelectrics, and transparent conductors. To identify materials with exceptional electronic properties, the researchers performed a high-throughput computational screening of approximately 20,000 experimentally known three-dimensional stoichiometric inorganics obtained from the Materials Cloud 3D structure database.
The screening process involved combining density-functional theory calculations with maximally localized Wannier functions. This approach enabled the researchers to compute the full conductivity effective mass tensor for electrons and holes from the Boltzmann transport equation in the constant relaxation-time approximation. By doing so, they were able to capture the effects of band non-parabolicity, anisotropy, and valley multiplicity, which are often neglected by standard parabolic fittings.
The screening identified a curated set of candidates exhibiting extreme electronic properties, ranging from ultra-low to ultra-large effective masses. The latter are associated with flat-band physics, a phenomenon that can lead to unique electronic properties. The researchers validated their workflow by recovering established high-mobility semiconductors and highlighted promising novel candidates. Furthermore, they classified materials by their mass anisotropy and discussed the physical limits of defining a conductivity effective mass in narrow-gap regimes at room temperature.
The resulting dataset provides a systematic roadmap for searching for high-performance materials in novel chemical spaces. This research could have significant implications for the energy industry, as it could lead to the discovery of new materials with exceptional electronic properties, potentially revolutionizing the development of more efficient and sustainable energy technologies. The full study can be found in the journal Nature Communications, offering a wealth of information for those interested in the intricate details of this groundbreaking research.
This article is based on research available at arXiv.