23 citations · 30 across the 13 of their papers we have counts for
7 papers · 1 filter
Pressure-transferable universal machine-learning potentials: the WBM-MatPES benchmark and Tuga-FF
Pierre-Paul De Breuck, Thalis H. B. da Silva, Antoine Loew +2
Universal machine-learning interatomic potentials hold the promise to replace costly ab initio calculations in materials science workflows. However, the accuracy and transferabilit…
High-throughput computational discovery of CuI-based ternary -type transparent conductors
Michael Seifert, Miguel A. L. Marques, Silvana Botti
P-type transparent conducting materials (TCMs) remain scarce, limiting progress in transparent electronics and tandem photovoltaics. Here, we perform a high-throughput computationa…
Intrinsic Point Defects and Frenkel Pair Formation in Photovoltaic Absorber ZnP: Regulating -type Conductivity through Growth and Annealing Conditions
Nico Kawashima, Silvana Botti
This study investigates the ground-state energetics and thermodynamics of intrinsic point defects in zinc phosphide ZnP using \emph{ab initio} density functional theory com…
Cathodoluminescence Analysis of Defects and Grain Boundaries in Zn3P2 Thin Films Grown on Graphene by MOVPE and MBE
Thomas Hagger, Mohammadreza Hassanzadeh, Aidas Urbonavicius +12
Zn3P2 is a promising earth-abundant absorber for thin-film photovoltaics, yet its development is hindered by the lack of lattice-matched substrates, its incompatible thermal expans…
Functional and Density-Driven Errors in Density Functional Theory: Quantum Monte Carlo Benchmarks for Solids
Ayoub Aouina, Nicolas Tancogne-Dejean, Silvana Botti
We introduce a systematic analysis of density functional approximation errors in solids by separating functional-driven from density-driven contributions using quantum Monte Carlo…
Optical selection rules in hexagonal Ge polytypes and their lifting by symmetry perturbation
Martin Keller, Haichen Wang, Friedhelm Bechstedt +2
Hexagonal germanium polytypes have emerged as promising direct-gap semiconductors for silicon-integrated optoelectronics, yet their optical properties remain largely unexplored bey…
High-throughput study of electrical conductivity in ordered metals
Thalis H. B. da Silva, Hai-Chen Wang, Tiago F. T. Cerqueira +3
We present a computational framework that integrates machine learning with high-throughput ab initio calculations to screen over 2.8 million compounds for metallic transport. We id…