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Gallium–Boron–Phosphide (\(\hbox {GaBP}_{2}\)): a new III–V semiconductor for photovoltaics

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Abstract

Using machine learning (ML) approach, we unearthed a new III–V semiconducting material having an optimal bandgap for high-efficient photovoltaics with the chemical composition of Gallium–Boron–Phosphide (\(\hbox {GaBP}_{2}\), space group: \(\hbox {Pna2}_{1}\)). ML predictions are further validated by state-of-the-art ab initio density functional theory simulations. The stoichiometric Heyd–Scuseria–Ernzerhof bandgap of \(\hbox {GaBP}_{2}\) is noted to be 1.65 eV, a close ideal value (1.4–1.5 eV) to reach the theoretical Queisser–Shockley limit. The calculated electron mobility is similar to that of silicon. Unlike perovskites, the newly discovered material is thermally, dynamically and mechanically stable. Above all the chemical composition of \(\hbox {GaBP}_{2}\) is non-toxic and relatively earth abundant, making it a new generation of PV material. Using ML, we showed that with a minimal set of features, the bandgap of III–III–V and II–IV–V semiconductor can be predicted up to an RMSE of less than 0.4 eV. We have presented a set of scaling laws, which can be used to estimate the bandgap of new III–III–V and II–IV–V semiconductor, with three different crystal phases, within an RMSE of \(\approx \) 0.4 eV.

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Acknowledgements

Upendra Kumar is profoundly thankful to Mr. Dhaval Patel the founder of CodeBasics-Lets code! (https://codebasicshub.com/) website for giving motivation and valuable suggestion in machine learning.

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Author notes

  1. Upendra Kumar and Sanjay Nayak have contributed equally to this work.

Authors and Affiliations

  1. Indo-Korea Science and Technology Center (IKST), New Airport Road, Yelahanka, Bangalore, 560064, India

    Upendra Kumar, Sanjay Nayak, Soubhik Chakrabarty, Satadeep Bhattacharjee & Seung-Cheol Lee

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  1. Upendra Kumar
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  2. Sanjay Nayak
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  3. Soubhik Chakrabarty
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  4. Satadeep Bhattacharjee
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Contributions

UK and SN conceived the idea and contribute equally in the the machine learning and DFT part of the calculation. SC carried out the transport calculations. SN and UK wrote the manuscript. All authors read the manuscript. SB and S-C. L supervised the project.

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Correspondence to Seung-Cheol Lee.

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Kumar, U., Nayak, S., Chakrabarty, S. et al. Gallium–Boron–Phosphide (\(\hbox {GaBP}_{2}\)): a new III–V semiconductor for photovoltaics. J Mater Sci 55, 9448–9460 (2020). https://doi.org/10.1007/s10853-020-04631-5

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