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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Bibliografiske detaljer

Principais autores:	Bohayra Mortazavi, Fazel Shojaei, Masoud Shahrokhi, Timon Rabczuk, Alexander V. Shapeev, Xiaoying Zhuang
Format:	Artigo
Sprog:	Inglês
Udgivet:	MDPI AG 2022-10-01
Serier:	Batteries
Fag:	graphdiyne semiconductors mechanical optical machine learning
Online adgang:	https://www.mdpi.com/2313-0105/8/10/194
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