4 papers
Data-Driven Thermal and Mechanical Modeling of Defective Covalent Organic Frameworks
Aleksander Szewczyk, Leonardo Medrano Sandonas, David Bodesheim +2
Covalent Organic Frameworks (COFs) are versatile two-dimensional (2D) materials for flexible electronics, catalysis, and sensing, owing to their tunable architectures and large sur…
First-principles discovery of stable, anisotropic, semiconducting Sb2X2O (X = S, Se) and Janus Sb2SSeO nanosheets for optoelectronics and photocatalysis
Masoud Shahrokhi, Bohayra Mortazavi
In this work, we conduct a comprehensive first-principles investigation into the design and discovery of novel antimony oxychalcogenide monolayers Sb2X2O (X = S, Se) and Janus Sb2S…
A first-principles study on the physical properties of two-dimensional Nb3Cl8, Nb3Br8 and Nb3I8
Bohayra Mortazavi, Xiaoying Zhuang, Timon Rabczuk
In a recent advance, Nb3Cl8 two-dimensional crystals with a kagome lattice and electronic topological flat bands has been experimentally fabricated (Nano Lett. 2022, 22, 4596). In…
Hierarchical multiscale fracture modeling of carbon-nitride nanosheet reinforced composites by combining cohesive phase-field and molecular dynamics
Qinghua Zhang, Navid Valizadeh, Mingpeng Liu +2
Understanding the fracture mechanisms in composite materials across scales, from nano- to micro-scales, is essential for an in-depth understanding of the reinforcement mechanisms a…