Browsing by Subject "mechanical"

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Electronic, Optical, Mechanical and Li-Ion Storage Properties of Novel Benzotrithiophene-Based Graphdiyne Monolayers Explored by First Principles and Machine Learning

Mortazavi, Bohayra; Shojaei, Fazel; Shahrokhi, Masoud; Rabczuk, Timon; Shapeev, Alexander V.; Zhuang, Xiaoying (Basel : MDPI, 2022)

Recently, benzotrithiophene graphdiyne (BTT-GDY), a novel two-dimensional (2D) carbon-based material, was grown via a bottom-up synthesis strategy. Using the BTT-GDY lattice and by replacing the S atoms with N, NH and O, ...
Highly anisotropic mechanical and optical properties of 2D NbOX2 (X = Cl, Br, I) revealed by first-principle

Mortazavi, Bohayra; Shahrokhi, Masoud; Javvaji, Brahmanandam; Shapeev, Alexander V.; Zhuang, Xiaoying (Bristol : IOP Publ., 2022)

In the latest experimental success, NbOI2 two-dimensional (2D) crystals with anisotropic electronic and optical properties have been fabricated (Adv. Mater. 33 (2021), 2101505). In this work inspired by the aforementioned ...
A Theoretical Investigation of the Structural, Electronic and Mechanical Properties of Pristine and Nitrogen-Terminated Carbon Nanoribbons Composed of 4–5–6–8-Membered Rings

Mortazavi, Bohayra (Basel : MDPI, 2023)

Among the exciting recent advances in the field of carbon-based nanomaterials, the successful realization of a carbon nanoribbon composed of 4–5–6–8-membered rings (ACS Nano 2023 17, 8717) is a particularly inspiring ...

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