Concept of bulk, bilayer and monolayer MS-CASTEP?

08 June 2023 1 7K Report

I am doing DFT analysis of bulk, bilayer and monolayer of TiS2 (following this video https://www.youtube.com/watch?v=2buVIKiThPM) in MS-CASTEP, please see the Fig. 1 and got some interesting results, for example see Fig. 2 of the BandStructure.

Please suggest if my concept of bulk, bilayer and monolayer of TiS2 in Fig. 1 is correct? If it is correct then why the band gap changes when I change the vacuum level in the bilayer and monolayer of TiO2?

Philip James Hasnip

The simulation cells look alright to me "by eye", but you don't say what any of the cell dimensions are or how you're doing any of the calculations. How does the band-gap vary with vacuum gap?

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