doped: Python toolkit for robust and repeatable charged defect supercell calculations

SR Kavanagh, AG Squires, A Nicolson… - ar** engineering in the CdTe thin film solar cells
XM Duan, YZ Wang, F Yan - cMat, 2024 - Wiley Online Library
Cadmium telluride (CdTe) thin film solar cells have gained significant attention in the
photovoltaic industry due to their high efficiency and low cost. CdTe solar cells have …

Sulfur Vacancies Limit the Open-Circuit Voltage of Sb2S3 Solar Cells

X Wang, SR Kavanagh, A Walsh - ACS Energy Letters, 2024 - ACS Publications
Antimony sulfide (Sb2S3) is a promising candidate as an absorber layer for single-junction
solar cells and the top subcell in tandem solar cells. However, the power conversion …

Low-Cost Vibrational Free Energies in Solid Solutions with Machine Learning Force Fields

K Tolborg, A Walsh - The Journal of Physical Chemistry Letters, 2023 - ACS Publications
The rational design of alloys and solid solutions relies on accurate computational
predictions of phase diagrams. The cluster expansion method has proven to be a valuable …

First-Principles Investigation into the Interaction of H2O with α-CsPbI3 and the Intrinsic Defects within It

N Wang, Y Wu - Materials, 2024 - mdpi.com
CsPbI3 possesses three photoactive black phases (α, β, and γ) with perovskite structures
and a non-photoactive yellow phase (δ) without a perovskite structure. Among these, α …