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

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

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, we designed three novel GDY lattices, which we named BTHP-, BTP- and BTF-GDY, r...

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Bibliographic Details
Main Authors: Bohayra Mortazavi, Fazel Shojaei, Masoud Shahrokhi, Timon Rabczuk, Alexander V. Shapeev, Xiaoying Zhuang
Format: Article
Language:English
Published: MDPI AG 2022-10-01
Series:Batteries
Subjects:
graphdiyne
semiconductors
mechanical
optical
machine learning
Online Access:https://www.mdpi.com/2313-0105/8/10/194

Internet

https://www.mdpi.com/2313-0105/8/10/194

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