A first-principles and machine-learning investigation on the electronic, photocatalytic, mechanical and heat conduction properties of nanoporous C<sub>5</sub>N monolayers
Bohayra Mortazavi, Masoud Shahrokhi, Fazel Shojaei, Timon Rabczuk, Xiaoying Zhuang, Alexander V. Shapeev
Abstract
Phononic thermal transport, mechanical/failure response, electronic, optical and photocatalytic properties of the C 5 N monolayer are explored using the density functional theory and machine-learning interatomic potentials.
Topics & Concepts
NanoporousPhotocatalysisThermal conductionMaterials scienceMonolayerNanotechnologyComposite materialChemistryOrganic chemistryCatalysisMachine Learning in Materials ScienceGraphene research and applicationsAdvanced Memory and Neural Computing