How can I calculate DOS for g-C3N4 more accurately?

11 November 2019 1 7K Report

I am working on g-C3N4 by SIESTA code. I optimized structure, E cut off and Monkhorst Pack(Na=3, Nb=3, Nc=1). I optimized Monkhorst Pack by single point calculations.

I plotted band structure of g-C3N4, How can I understand that band structure is correct?

Shibghatullah Muhammady

Dear Elnaz

You might consider to compare your result with existing experimental optical properties (UV-Vis absorption, for instance) and calculated band structures from references. Once you are convinced that your result, you can start put various treatment to the system, such as doping or strain.

Additionally, please calculate the band structures after full structural optimization (in Quantum ESPRESSO, one can use 'vc_relax' or 'relax')

Best regards,

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