Compositional and Structural Disorder in Two-Dimensional AIIIBVI Materials
Round 1
Reviewer 1 Report
The authors calculated the electronic band structure of In(Ga)Se, GaTe(Se) and InSe(Te). It is worth publishing after minor revisions:
1) GGA underestimates the band gap significantly. The GW approximation is a better approximation beyond DFT. It would be much better if the authors could carry out GW calculation compared with DFT as
Current Applied Physics 17 (2017) 214
PHYSICAL REVIEW B 89, 075205 (2014) Journal of Magnetism and Magnetic Materials 441 (2017) 333–338 PHYSICAL REVIEW B 103, 085404 (2021) Optik - International Journal for Light and Electron Optics 216 (2020) 164631
2) The symbol of Angstrom is not A.
3) What is the change in the topology of the band structure of Ga-vdW-Ga and Ga-vdW-In compositions (Fig. 5(b, c))?
Author Response
Thanks for the very valuable comments.
1) Calculations by the GW method are very resource-demanding. In this paper, the specified accuracy is quite sufficient to demonstrate general trends. However, the results will be refined in the future.
2) Done
3) Of course it was a typo, thanks for pointing it out. Corrected.
Author Response File: 
Author Response.pdf
Reviewer 2 Report
Authors performed computational study of the so-called two-dimensional (2D) van der Waals (vdW) A(III)B(VI) semiconductor materials. Several types of 2D compounds In(Ga)Se(Te) were investigated using periodic DFT method for the effect of compositional and structural disorders on the band structure and the electronic properties.
Authors employed the CASTEP plane-waves code, with ultrasoft pseudopotentials and with other given settings.
Results are displayed in 19 figures.
The referee is missing - after all these figures - one summary table showing the calculated band gaps of all the studied compounds.
Ad: "The uniaxial tension and compression of materials has been studied and a strong correlation between the van der Waals gap width and the band gap has been found, which is confirmed by experimental data, that can be found in the literature." ... please extend this text and confirm this by concrete references.
Other minor issues:
"From these structures, alloys with various configurations were subsequently prepared.A" ... remove "A".
Please provide all optimized structures in a separate supplementary material.
Author Response
Thanks for the important comments.
Added link to article - [26] Segura, Alfredo. "Layered indium selenide under high pressure: a review." Crystals 8.5 (2018): 206.
Done
Done
