I am working on a narrow band gap semiconductor (0.52 eV) using DFT based calculations. In this work, when I am increasing the pressure the band gap is also increasing up to certain pressure, and then decreasing. But I know the band gap is decrease with pressure. So how it has happened? Please give the logical answer of this question.
Dear Md. Atikur Rahman,
We recently characterized such a pressure-induced gap increase in Sn3N4 with increasing pressure, see: https://www.researchgate.net/publication/340090311_Prediction_of_Novel_Tin_Nitrides_Sn_x_N_y_Phases_Under_Pressure
and the explanations for Sn3N4 in the article.
However, there might be some additional explanations for your subsequent band gap reduction. Did you observe a change of symmetry (space group) around the bang-gap/pressure inflection point?
Of course the nature of the material you are studying could also play a role ;)
Sincerely,
Dear Md. Atikur Rahman,
Please check the following paper for the explanation based on the electronic structure calculations. You can find the information in the paragraph right before Table 7.
Article Electronic and optical properties of monolayer MoS 2 under t...
Best regards,
Do Ngoc Son
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