From Design to Device: Challenges and Opportunities in Computational Discovery of -Type Transparent Conductors

R Woods-Robinson, M Morales-Masis, G Hautier… - PRX Energy, 2024 - APS
A high-performance p-type transparent conductor (TC) does not yet exist but could lead to
advances in a wide range of optoelectronic applications and enable new architectures for …

Limits to hole mobility and doping in copper iodide

J Willis, R Claes, Q Zhou, M Giantomassi… - Chemistry of …, 2023 - ACS Publications
Over one hundred years have passed since the discovery of the p-type transparent
conducting material copper iodide, predating the concept of the “electron–hole” itself …

Discovery of the Zintl-phosphide BaCd2P2 as a long carrier lifetime and stable solar absorber

Z Yuan, D Dahliah, MR Hasan, G Kassa, A Pike… - Joule, 2024 - cell.com
Thin-film photovoltaics (PV) offers a path to decarbonize global energy production.
Unfortunately, existing thin-film solar absorbers have major issues associated with either …

A search for new back contacts for CdTe solar cells

P Gorai, D Krasikov, S Grover, G Xiong, WK Metzger… - Science …, 2023 - science.org
There is widespread interest in reaching the practical efficiency of cadmium telluride (CdTe)
thin-film solar cells, which suffer from open-circuit voltage loss due to high surface …

[PDF][PDF] The role of sulfur in sulfur-doped copper (I) iodide p-type transparent conductors

AS Mirza, M Pols, W Soltanpoor, S Tao, G Brocks… - Matter, 2023 - cell.com
CuI has been the best-known p-type transparent conductor (TC) for years, yet its conductivity
still lags behind n-type TCs. Herein, we demonstrate S-doped CuI films via pulsed laser …

InterMat: accelerating band offset prediction in semiconductor interfaces with DFT and deep learning

K Choudhary, KF Garrity - Digital Discovery, 2024 - pubs.rsc.org
We introduce a computational framework (InterMat) to predict band offsets of semiconductor
interfaces using density functional theory (DFT) and graph neural networks (GNN). As a first …

Prediction and realisation of high mobility and degenerate p-type conductivity in CaCuP thin films

J Willis, I Bravić, RR Schnepf, KN Heinselman… - Chemical …, 2022 - pubs.rsc.org
Phosphides are interesting candidates for hole transport materials and p-type transparent
conducting applications, capable of achieving greater valence band dispersion than their …

Is Cu3–xP a Semiconductor, a Metal, or a Semimetal?

A Crovetto, T Unold, A Zakutayev - Chemistry of Materials, 2023 - ACS Publications
Despite the recent surge in interest in Cu3–x P for catalysis, batteries, and plasmonics, the
electronic nature of Cu3–x P remains unclear. Some studies have shown evidence of …

Computational discovery and experimental demonstration of boron phosphide ultraviolet nanoresonators

MK Svendsen, H Sugimoto… - Advanced Optical …, 2022 - Wiley Online Library
Controlling ultraviolet light at the nanoscale using optical Mie resonances holds great
promise for a diverse set of applications, such as lithography, sterilization, and …

Crystallize It before It Diffuses: Kinetic Stabilization of Thin-Film Phosphorus-Rich Semiconductor CuP2

A Crovetto, D Kojda, F Yi, KN Heinselman… - Journal of the …, 2022 - ACS Publications
Numerous phosphorus-rich metal phosphides containing both P–P bonds and metal–P
bonds are known from the solid-state chemistry literature. A method to grow these materials …