ARTICLE DOWNLOAD

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

10.00$
ARTICLE DOWNLOAD

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

10.00$

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

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 (GaBP2GaBP2, space group: Pna21Pna21). ML predictions are further validated by state-of-the-art ab initio density functional theory simulations. The stoichiometric Heyd–Scuseria–Ernzerhof bandgap of GaBP2GaBP2 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 GaBP2GaBP2 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 ≈≈ 0.4 eV.

Only units of this product remain
Year 2020
Language English
Format PDF
DOI 10.1007/s10853-020-04631-5