发表机构
Indian Institute of Science Education and Research, Pune; Indian Institute of Science, Bengaluru（印度科学教育与研究所，浦那; 印度科学学院，班加罗尔）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
本研究采用第一性原理计算筛选pnictide化学空间，确定三种适合光伏应用的新型候选材料，为光伏材料发展提供了新方向。
AI 中文摘要
为满足社会未来的能源需求，开发超越硅的新型高效光伏（PV）材料十分必要。为筛选可作为光伏材料的新型候选材料，本研究采用第一性原理计算对pnictide化学空间（即氮化物和磷化物）开展系统筛选，具体探索三类不同的三元和四元pnictide类别，分别为ABCX₂、BB'B''X₂和A₄BX₂（其中A为Li、Na或K；B、B'、B''为Ca、Sr、Mg或Zn；C为Al、Ga或In；X为N或P），共得到104种可能的pnictide组成。通过对基态结构、0K热力学稳定性、电子结构、载流子有效质量、动力学稳定性及本征点缺陷形成能的评估，最终确定三种有前景的候选材料，分别为NaCaInN₂、NaSrInN₂和K₄ZnP₂。值得注意的是，所有已确定的候选材料均具有热力学（亚）稳定性，呈现出适合光伏应用的直接（或近直接）带隙，且不易形成多种类型的点缺陷。本研究希望，基于第一性原理的筛选流程及所确定的候选材料，能推动新型光伏材料的发展，并重新激发人们对pnictide探索的兴趣。
英文摘要
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.
