论文标题
用于光伏应用的PNICTIDES的研究
Study of pnictides for photovoltaic applications
论文作者
论文摘要
为了过渡到可持续的能源使用方式，重要的是开发光伏材料，这些材料表现出更好的太阳能到电动转换效率，直接最佳带隙，并且与先前的硅光伏相比，由无毒的地球丰富元素制成。 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.具体而言，除了计算候选化合物子集中的阳离子空位，阴离子空位和阳离子反位置外，我们还评估了所有20种Pnictide组成的基态构型，带隙和0 K热力学稳定性。重要的是，我们确定srzn $ _2 $ n $ _2 $，srzn $ _2 $ p $ _2 $，和CAZN $ _2 $ _2 $ _2 $ p $ _2 $成为有前途的候选人，表现出最佳（1.1-1.1-1.5 ev）的混合功能性带差距，在0 k和高电阻的情况下，$ 1候选人包括Znca $ _2 $ n $ _2 $和Znsr $ _2 $ n $ _2 $，这可能受到n个视利形成的影响。我们希望我们的研究将有助于作为甲基硅光吸收器的pnictide半导体的实际发展。
For the transition into a sustainable mode of energy usage, it is important to develop photovoltaic materials that exhibit better solar-to-electricity conversion efficiencies, a direct optimal band gap, and made of non-toxic, earth abundant elements compared to the state-of-the-art silicon photovoltaics. Here, we explore the non-redox-active pnictide chemical space, including binary A$_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.
