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Customizing PBE exchange-correlation functionals: a comprehensive approach for band gap prediction in diverse
Satadeep Bhattacharjee1, Namitha Anna Koshi1, Seung-Cheol Lee2
1Indo-Korea Science and Technology Center (IKST), Bengaluru 560064, India. s.bhattacharjee@ikst.res.in.
Physical Chemistry Chemical Physics : PCCP
|October 11, 2024
Summary
This study introduces customized Perdew-Burke-Ernzerhof (PBE) functionals for accurate semiconductor band gap prediction. These cost-effective methods offer a realistic alternative to complex DFT+U, GW, and HSE approaches.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Accurate band gap prediction is essential for semiconductor development.
- Traditional methods like DFT+U, GW, and HSE have limitations in accuracy, cost, or applicability.
Purpose of the Study:
- To develop and validate customized Perdew-Burke-Ernzerhof (PBE) functionals for predicting semiconductor band gaps.
- To provide a cost-effective and accurate alternative to existing computational methods.
Main Methods:
- Extension of the PBE functional to address exchange-correlation complexities in semiconductors.
- Comparison of customized functionals with DFT+U, GW, HSE, and SCAN methods.
Main Results:
- Customized PBE functionals provide a realistic and cost-effective approach to band gap prediction.
- Performance of customized functionals is comparable to the strongly constrained and appropriately normed (SCAN) functional for band gaps.
- The developed functionals facilitate unified workflows for electronic structure and material properties.
Conclusions:
- Customized PBE functionals offer a promising avenue for accurate and efficient semiconductor property prediction.
- This work enables the creation of comprehensive material property databases without prohibitive computational costs.
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