The Electronic Structure and Optical Properties of CdGeAs2 Crystal: A DFT and HSE06 Study
and Weibin Zhang 3,*
Round 1
Reviewer 1 Report
Dear Authors,
The manuscript “coatings-2028711: The Electronic Structure and Optical Properties of CdGeAs2 Crystal: A DFT and HSE06 Study” discloses some interesting results on CdGeAs2 Crystal. I agree with its publication after minor revisions. The subject of this manuscript is interesting and within the scope of the journal.
1. I suggest that authors do a comparison between PBE and HSE06 functionals for the calculation of CdGeAs2, especially in the conclusion.
2. Please cite some of the published papers about CdGeAs2 Crystal for example :
Marenkin, S.F., Novotortsev, V.M., Palkina, K.K., Mikhailov, S.G. and Kalinnikov, V.T., 2004. Preparation and structure of CdGeAs2 crystals. Inorganic materials, 40(2), pp.93-95.
Isomura, S., Takahashi, S. and Masumoto, K., 1977. Electrical and optical properties of CdGeAs2. Japanese Journal of Applied Physics, 16(9), p.1723.
3. I found a similar published paper “Yu, M., Xiao, X., Xiong, Z., Li, J., Liu, X., Huang, W., Chen, B. and He, Z., 2022. Structural, electronic and optical properties of CdGeAs2 with hybrid density functional (HSE06). Materials Today Communications, 31, p.103276.”. please authors explain the differences between this woke and the published paper.
Author Response
Please see the attachment.
Author Response File: 
Author Response.pdf
Reviewer 2 Report
This is a nice manuscript, that can be published.
It is clear that the HSE06 is superior to GGA-PBE, but beside this point it is not clear what is the novelty this paper.
The authors should refer to this point.
Beside showing that HSE06 is preferred than PBE, I can't see what is the purpose of this manuscript. I don't see that it address a specific gap in the field, or what does it add to the subject area compared with other published material. Therefore, although the manuscript is designed well, and the results are clear and the conclusions are consistent with the evidence and arguments presented, the manuscript can't be accepted for publication until the authors explain in the manuscript, or emphasize some sentences in the manuscript so it can be clear, why are their results important, what is original or new and relevant in the field in this manuscript? Just showing that their computational result are the same as the experimental results is not enough, they have to show that the computational research has some novelty, there is some added value by doing these computation.
Author Response
Please see the attachment.
Author Response File: Author Response.pdf
