23 citations · 77 across the 8 of their papers we have counts for
8 papers
Stacking-dependent electronic structure of ultrathin perovskite bilayers
Daniel T. Larson, Daniel Bennett, Abduhla Ali +4
Twistronics has received much attention as a new method to manipulate the properties of 2D van der Waals structures by introducing moiré patterns through a relative rotation betwee…
Computational prediction of high thermoelectric performance in AsSe by engineering out-of-equilibrium defects
Anderson S. Chaves, Murilo Aguiar Silva, Alex Antonelli
We employed first-principles calculations to investigate the thermoelectric transport properties of the compound AsSe. Early experiments and calculations have indicated tha…
Semiclassical Electron and Phonon Transport from First Principles: Application to Layered Thermoelectrics
Anderson S. Chaves, Michele Pizzochero, Daniel T. Larson +2
Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by…
Outstanding thermoelectric performance predicted for out-of-plane p-doped GeSe
Anderson S. Chaves, Daniel T. Larson, Efthimios Kaxiras +1
The record-breaking thermoelectric performance of tin selenide (SnSe) has motivated the investigation of analogue compounds with the same structure. A promising candidate that emer…
Microscopic origin of the excellent thermoelectric performance in n-doped SnSe
Anderson S. Chaves, Daniel T. Larson, Efthimios Kaxiras +1
Excellent thermoelectric performance in the out-of-layer n-doped SnSe has been observed experimentally (Chang et al., Science 360, 778-783 (2018)). However, a first-principles inve…
Boosting the efficiency of ab initio electron-phonon coupling calculations through dual interpolation
Anderson S. Chaves, Alex Antonelli, Daniel T. Larson +1
The coupling between electrons and phonons in solids plays a central role in describing many phenomena, including superconductivity and thermoelecric transport. Calculations of thi…
Investigating charge carrier scattering processes in anisotropic semiconductors through first-principles calculations: The case of p-type SnSe
Anderson S. Chaves, Robert Luis González-Romero, Juan J. Meléndez +1
Efficient ab initio computational methods for the calculation of thermoelectric transport properties of materials are of great avail for energy harvesting technologies. The BoltzTr…
Ultralow and Anisotropic Thermal Conductivity in Semiconductor As2Se3
Robert L. González-Romero, Alex Antonelli, Anderson S. Chaves +1
An ultralow lattice thermal conductivity of 0.14 W m K along the axis of AsSe single crystals was obtained at 300 K by first-principles…