625 citations · 6.3k across the 77 of their papers we have counts for
78 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…
Accurate estimation of interfacial thermal conductance between silicon and diamond enabled by a machine learning interatomic potential
Ali Rajabpour, Bohayra Mortazavi, Pedram Mirchi +4
Thermal management at silicon-diamond interface is critical for advancing high-performance electronic and optoelectronic devices. In this study, we calculate the interfacial therma…
Anomalous tensile strength and thermal expansion, and low thermal conductivity in wide band gap boron monoxide monolayer
Bohayra Mortazavi, Fazel Shojaei, Fei Ding +1
Most recently the formation of boron monoxide (BO) in the two-dimensional (2D) form has been confirmed experimentally (J. Am. Chem. Soc. 2023, 145, 14660). Motivated by the aforeme…