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Identification of large polarons and exciton polarons in rutile and anatase polymorphs of titanium dioxide
Zhenbang Dai, Feliciano Giustino
Titanium dioxide (TiO2) is a wide-gap semiconductor with numerous applications in photocatalysis, photovoltaics, and neuromorphic computing. The unique functional properties of thi…
Effects of Spin-Orbit Coupling and Thermal Expansion on the Phonon-limited Resistivity of Pb from First Principles
Félix Antoine Goudreault, Samuel Poncé, Feliciano Giustino +1
Using density functional theory calculations with spin-orbit coupling (SOC), we report on the temperature-dependent thermodynamical properties of Pb: electrical resistivity, therma…
Electron Mobilities in SrTiO and KTaO: Role of Phonon Anharmonicity, Mass Renormalization and Disorder
Luigi Ranalli, Carla Verdi, Marios Zacharias +3
Accurately predicting carrier mobility in strongly anharmonic solids necessitates a precise characterization of lattice dyndamics as a function of temperature. We achieve consisten…
Topological polarons in halide perovskites
Jon Lafuente-Bartolome, Chao Lian, Feliciano Giustino
Halide perovskites emerged as a revolutionary family of high-quality semiconductors for solar energy harvesting and energy-efficient lighting. There is mounting evidence that the e…
Intrinsic Limits of Charge Carrier Mobilities in Layered Halide Perovskites
Bruno Cucco, Joshua Leveillee, Viet-Anh Ha +4
Layered halide perovskites have emerged as potential alternatives to three-dimensional halide perovskites due to their improved stability and larger material phase space, allowing…
Theory of excitonic polarons: From models to first-principles calculations
Zhenbang Dai, Chao Lian, Jon Lafuente-Bartolome +1
Excitons are neutral excitations that are composed of electrons and holes bound together by their attractive Coulomb interaction. The electron and the hole forming the exciton also…
Excitonic polarons and self-trapped excitons from first-principles exciton-phonon couplings
Zhenbang Dai, Chao Lian, Jon Lafuente-Bartolome +1
Excitons consist of electrons and holes held together by their attractive Coulomb interaction. Although excitons are neutral excitations, spatial fluctuations in their charge densi…
Electron mobility of SnO2 from first principles
Amanda Wang, Kyle Bushick, Nick Pant +6
The transparent conducting oxide SnO2 is a wide bandgap semiconductor that is easily n-type doped and widely used in various electronic and optoelectronic applications. Experimenta…