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I have been using the Deformation Potential theory to evaluate the electron scattering rates in nanomaterials. In each case, I was under the impression that the Conduction Band Minimum (CBM) and the Valence Band Maximum (VBM) should be expected to vary linearly with applied strain. For example, refer to Figure 2 of Reference 1.

However, Reference 2 (Figure 5) shows the CBM and VBM varying in a non-linear form.

Is there an explanation for such a variation? Was it wrong to assume that the band edges of semiconductors would vary linearly with applied strain?

Note: I have read a significant number of articles (for various materials and nano-structures) where the band edges vary linearly.

References

  1. Chen, X.; Zhang, X.; Gao, J.; Li, Q.; Shao, Z.; Lin, H.; Pan, M. Computational Search for Better Thermoelectric Performance in Nickel-Based Half-Heusler Compounds. ACS Omega, 2021, 6, 18269–18280. https://doi.org/10.1021/acsomega.1c02172.
  2. Ma, W.; Record, M.-C.; Tian, J.; Boulet, P. Strain Effects on the Electronic and Thermoelectric Properties of n(PbTe)-m(Bi2Te3) System Compounds. Materials, 2021, 14, 4086. https://doi.org/10.3390/ma14154086.
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  • $\begingroup$ I would never compare ACS to MDPI unless you are certain the MDPI authors are of high scientific profiles. $\endgroup$
    – Sha
    Jun 29 at 19:18
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    $\begingroup$ @Sha all comparisons aside, Is it possible for the band edges to vary non-linearly with applied strain? $\endgroup$
    – PBH
    Jun 30 at 7:05
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    $\begingroup$ Not commenting on the two papers you cited, but it would not surprise me if there can be a nonlinear behavior at high strain, as in doi.org/10.1016/j.commatsci.2018.05.047 $\endgroup$
    – Anyon
    Jul 1 at 15:28
  • $\begingroup$ Could this by any chance be related to the anisotropy in the valence band induced by the strain as mentioned in this article? pubs.aip.org/aip/jap/article-abstract/113/18/183718/1015663/… $\endgroup$
    – PBH
    Jul 2 at 4:50

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