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Study of pnictides for photovoltaic applications
arXiv - PHYS - Materials Science Pub Date : 2022-09-26 , DOI: arxiv-2209.12458
Jayant Kumar, Gopalakrishnan Sai Gautam

For the transition into a sustainable mode of energy usage, it is important to develop photovoltaic materials that exhibit better solar-to-electricity conversion efficiencies, a direct optimal band gap, and made of non-toxic, earth abundant elements compared to the state-of-the-art silicon photovoltaics. Here, we explore the non-redox-active pnictide chemical space, including binary A$_3$B$_2$, ternary AA'$_2$B$_2$, and quaternary AA'A"B$_2$ compounds (A, A', A" = Ca, Sr, or Zn; B = N or P), as candidate beyond-Si photovoltaics using density functional theory calculations. Specifically, we evaluate the ground state configurations, band gaps, and 0 K thermodynamic stability for all 20 pnictide compositions considered, besides computing the formation energy of cation vacancies, anion vacancies, and cation anti-sites in a subset of candidate compounds. Importantly, we identify SrZn$_2$N$_2$, SrZn$_2$P$_2$, and CaZn$_2$P$_2$ to be promising candidates, exhibiting optimal (1.1-1.5 eV) hybrid-functional-calculated band gaps, stability at 0 K, and high resistance to point defects (formation energies $>$1 eV), while other possible candidates include ZnCa$_2$N$_2$ and ZnSr$_2$N$_2$, which may be susceptible to N-vacancy formation. We hope that our study will contribute to the practical development of pnictide semiconductors as beyond-silicon light absorbers.

中文翻译:

用于光伏应用的 pnictides 的研究

为了过渡到可持续的能源使用模式,重要的是开发光伏材料,这些材料具有更好的太阳能-电能转换效率、直接最佳的带隙,并且由无毒、地球丰富的元素制成。最先进的硅光伏。在这里,我们探索了非氧化还原活性肽化学空间,包括二元 A$_3$B$_2$、三元 AA'$_2$B$_2$ 和四元 AA'A"B$_2$ 化合物 (A, A'、A" = Ca、Sr 或 Zn;B = N 或 P),作为使用密度泛函理论计算的候选超硅光伏电池。具体来说,我们评估了所有 20 种 pnictide 组合物的基态构型、带隙和 0 K 热力学稳定性,此外还计算了阳离子空位、阴离子空位的形成能,和候选化合物子集中的阳离子反位点。重要的是,我们将 SrZn$_2$N$_2$、SrZn$_2$P$_2$ 和 CaZn$_2$P$_2$ 确定为有希望的候选者,表现出最佳 (1.1-1.5 eV) 混合泛函计算带间隙、0 K 时的稳定性和对点缺陷的高抗性(形成能 $>$1 eV),而其他可能的候选者包括 ZnCa$_2$N$_2$ 和 ZnSr$_2$N$_2$,它们可能容易受到N-空位形成。我们希望我们的研究将有助于 pnictide 半导体作为超硅光吸收剂的实际发展。而其他可能的候选者包括 ZnCa$_2$N$_2$ 和 ZnSr$_2$N$_2$,它们可能容易形成 N-空位。我们希望我们的研究将有助于 pnictide 半导体作为超硅光吸收剂的实际发展。而其他可能的候选者包括 ZnCa$_2$N$_2$ 和 ZnSr$_2$N$_2$,它们可能容易形成 N-空位。我们希望我们的研究将有助于 pnictide 半导体作为超硅光吸收剂的实际发展。
更新日期:2022-09-27
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