Quantum chemical study of the influence of torsional deformation on the properties of chiral WXY (X, Y = S, Se) Janus-nanotubes

Autor:	Mikhailov, Ilia, Domnin, Anton, Evarestov, Robert
Rok vydání:	2024
Předmět:	Condensed Matter - Materials Science Condensed Matter - Mesoscale and Nanoscale Physics
Druh dokumentu:	Working Paper
Popis:	This work sheds light on the electronic band properties of chiral WSSe Janus nanotubes from the quantum mechanical perspective. Line groups theory developed by Damnjanovich was used to model mechanical torsion of chiral nanotubes with different symmetries. Known natural torsion in chiral nanotubes was observed. It was shown that mechanical stress can be used as a tool to tune electronic properties of the nanotubes including the change of the nature of the electron transition. On the DFT-level of the theory the stability of WS2, WSe2 and Janus WSSe nanotubes was estimated. Applicability of stable Janus-nanotubes to photocatalytic water-splitting was suggested based on the calculated electronic properties Comment: 9 pages, 9 figrues, 2 tables
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/2411.00185 Zobrazit plný text záznamu View this record from Arxiv