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Articles by Tomáš Rauch
Computational prediction and characterization of CuI-based ternary p-type transparent conductors
Computational prediction and characterization of CuI-based ternary p-type transparent conductors Zincblende copper iodide is a natural p-type semiconductor that shows promise for transparent electronics, as it combines outstanding transmission of visible light with high hole mobilities. Despite that, remaining challenges still hinder its use in practical applications. To tackle this problem, chalcogen doping has been proposed and tested as a viable approach to enhance hole concentration.
Exploring Flat-Band Properties in Two-Dimensional M3QX7 Compounds
Exploring Flat-Band Properties in Two-Dimensional M3QX7 Compounds We present a computational study of the M3QX7 family of two-dimensional compounds, focusing specifically on their flat-band properties. We use a high-throughput search methodology, accelerated by machine learning, to explore the vast chemical space spawned by this family. In this way, we identify numerous stable 2D compounds within the M3QX7 family.
Band alignment at the strontium germanate interface with silicon
Abstract Photocatalytic water splitting is a promising strategy for large-scale clean energy production. However, efficient and low-cost solid-state photocatalysts are still lacking. We present here first-principles calculations for investigating the suitability of an epitaxial layer of strontium germanate on a Si(100) single crystal as a photocathode.
Gapless hinge states from adiabatic pumping of axion coupling
Abstract We demonstrate that chiral hinge modes naturally emerge in insulating crystals undergoing a slow cyclic evolution that changes the Chern-Simons axion angle θ by 2π. This happens when the surface (not just the bulk) returns to its initial state at the end of the cycle, in which case it must pass through a metallic state to dispose of the excess quantum of surface anomalous Hall conductivity pumped from the bulk.
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