6 papers
BaCd2P2: a promising impurity-tolerant counterpart of GaAs for photovoltaics
Gideon Kassa, Zhenkun Yuan, Muhammad R. Hasan +5
BaCd2P2 (BCP) has been recently identified as a new solar absorber with promising optoelectronic properties. This work demonstrates that, despite having a low precursor purity (98.…
Alloying to Tune the Bandgap of the AM2Pn2 Zintl Compounds
Andrew Pike, Zhenkun Yuan, Muhammad Rubaiat Hasan +6
The AM2Pn2 Zintl compounds are a large class of semiconductor materials that have a wide range of bandgaps and are mostly stable in the same crystal structure. Representative compo…
CaCdP: A Visible-Light Absorbing Zintl Phosphide Stable under Photoelectrochemical Water Oxidation
Guillermo L. Esparza, Zhenkun Yuan, Muhammad Rubaiat Hasan +9
A key bottleneck to solar fuels is the absence of stable and strongly absorbing photoelectrode materials for the oxygen evolution reaction (OER). Modern approaches generally trade…
Discovery and Synthesis of a Family of Boride Altermagnets
Zhen Zhang, Eranga H. Gamage, Genevieve Amobi +6
Borides are a rich material family. To push the boundaries of borides' properties and applications into broader fields, we have conducted systematic theoretical and experimental se…
Developing a Neural Network Machine Learning Interatomic Potential for Molecular Dynamics Simulations of La-Si-P Systems
Ling Tang, Weiyi Xia, Gayatri Viswanathan +3
While molecular dynamics (MD) is a very useful computational method for atomistic simulations, modeling the interatomic interactions for reliable MD simulations of real materials h…
A Map of the Zintl AM2Pn2 Compounds: Influence of Chemistry on Stability and Electronic Structure
Andrew Pike, Zhenkun Yuan, Gideon Kassa +9
The AM2Pn2 (A= Ca, Sr, Ba, Yb, Mg; M= Mn, Zn, Cd, Mg; and Pn=N, P, As, Sb, Bi) family of Zintl phases has been known as thermoelectric materials and has recently gained much attent…