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Theoretical investigation of novel two-dimensional materials with application potential
Lyu, Pengbo ; Nachtigall, Petr (advisor) ; Maurin, Guillaume (referee) ; Straka, Michal (referee)
Electron confinement due to the two-dimensional (2D) nature of layered materials accounts for their fascinating electronic properties and for their applications in new-generation electronic devices. Moreover, the large specific surface area of 2D materials also enables their use in surface-related applications, such as catalysis and adsorption. In addition, these 2D materials are promising photocatalysts thanks to the shorter migration distance of photogenerated electrons and of electron holes. The research reported in this thesis aimed to provide atomistic insight into 2D layered materials, particularly into their structures, electronic properties and potential applications in the field of catalysis, photocatalysis and alkali metal ion batteries. Our findings are not only theoretically relevant but also open new research avenues for our experimental collaborators to improve specific properties and activities of their materials. The main results from this thesis, for five different classes of 2D materials, are summarized below. 2D covalent organic frameworks (COFs). CTF-type COFs with similar topology but different nitrogen-to-carbon ratios were investigated for their potential in photocatalytic water splitting. More specifically, torsion and bending effects on structure stability were investigated in...
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