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arXiv · 2608.30402

Extending the Pnictide Chemical Space for Photovoltaics

Avaneesh Balasubramanian·Gopalakrishnan Sai Gautam
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Abstract

Developing novel and efficient materials that are beyond silicon for photovoltaic (PV) applications is required to meet the upcoming energy needs of our societies. To identify novel candidate materials that can act as PVs, we use first principles calculations to perform a systematic screening of the pnictide chemical space (i.e., nitrides and phosphides). Specifically, we explore three different ternary and quaternary pnictide classes, namely, ABCX$_2$, BB'B"X$_2$, and A$_4$BX$_2$ (A = Li, Na, or K; B, B', B" = Ca, Sr, Mg, or Zn; C = Al, Ga, or In; X = N or P), leading to a set of 104 possible pnictide compositions. Based on our evaluations of ground state structures, 0 K thermodynamic stabilities, electronic structures, carrier effective masses, dynamic stabilities, and intrinsic point defect formation energies, we arrive at three promising candidates, namely, NaCaInN$_2$, NaSrInN$_2$, and K$_4$ZnP$_2$. Notably, all the identified candidates are thermodynamically (meta)stable, exhibit direct (or nearest direct) band gaps that are optimal for PV applications, and are resistant to forming several types of point defects. We hope that our first principles driven workflow and the identified candidates will advance the development of novel PV materials and reinvigorate interest in the exploration of pnictides.

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Avaneesh Balasubramanian, Gopalakrishnan Sai Gautam. 2026-08-31. Extending the Pnictide Chemical Space for Photovoltaics. https://arxiv.org/abs/2608.30402

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