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12 papers · 2 filters
NOMAD 2018 Kaggle Competition: Solving Materials Science Challenges Through Crowd Sourcing
Christopher Sutton, Luca M. Ghiringhelli, Takenori Yamamoto +7
Machine learning (ML) is increasingly used in the field of materials science, where statistical estimates of computed properties are employed to rapidly examine the chemical space…
On the physisorption of water on graphene: Sub-chemical accuracy from many-body electronic structure methods
Jan Gerit Brandenburg, Andrea Zen, Martin Fitzner +6
Molecular adsorption on surfaces plays a central role in catalysis, corrosion, desalination, and many other processes of relevance to industry and the natural world. Few adsorption…
Open-Circuit Voltage Deficit in Cu2ZnSnS4 Solar Cells by Interface Band Gap Narrowing
Ji-Sang Park, Sunghyun Kim, Samantha N. Hood +1
There is evidence that interface recombination in Cu2ZnSnS4 solar cells contributes to the open-circuit voltage deficit. Our hybrid density functional theory calculations suggest t…
Electron and phonon interactions and transport in ultra-high-temperature ceramic ZrC
Thomas A. Mellan, Alex Aziz, Yi Xia +2
We have simulated the ultra-high-temperature ceramic zirconium carbide (ZrC) in order to predict electron and phonon scattering properties, including lifetimes and transport. Our p…
Stability and electronic properties of planar defects in quaternary I2-II-IV-VI4 semiconductors
Ji-Sang Park, Sunghyun Kim, Aron Walsh
Extended defects such as stacking faults and anti-site domain boundaries can perturb the band edges in CuZnSnS and CuZnSnSe, acting as a weak electron barrier or a…
Spontaneous Frenkel pair formation in Zirconium Carbide
Thomas A. Mellan, Andrew I. Duff, Michael W. Finnis
With density functional theory we have performed molecular dynamics simulations of ZrC which displayed spontaneous Frenkel pair formation at a temperature of 3200 K, some 500 K bel…