Pressure-dependent electronic, optical, and mechanical properties of antiperovskite X3NP (X = Ca, Mg): A first-principles study

IF 4.8 4区 物理与天体物理 Q2 PHYSICS, CONDENSED MATTER
Chunbao Feng, Changhe Wu, Xin Luo, Tao Hu, Fanchuan Chen, Shichang Li, Shengnan Duan, Wenjie Hou, Dengfeng Li, Gang Tang, Gang Zhang
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Abstract

Abstract Hydrostatic pressure provides an efficient way to tune and optimize the properties of solid materials without changing their composition. In this work, we investigate the electronic, optical, and mechanical properties of antiperovskite X 3 NP (X 2+ = Ca, Mg) upon compression by first-principles calculations. Our results reveal that the system is anisotropic, and the lattice constant a of X 3 NP exhibits the fastest rate of decrease upon compression among the three directions, which is different from the typical Pnma phase of halide and chalcogenide perovskites. Meanwhile, Ca 3 NP has higher compressibility than Mg 3 NP due to its small bulk modulus. The electronic and optical properties of Mg 3 NP show small fluctuations upon compression, but those of Ca 3 NP are more sensitive to pressure due to its higher compressibility and lower unoccupied 3 d orbital energy. For example, the band gap, lattice dielectric constant, and exciton binding energy of Ca 3 NP decrease rapidly as the pressure increases. In addition, the increase in pressure significantly improves the optical absorption and theoretical conversion efficiency of Ca 3 NP. Finally, the mechanical properties of X 3 NP are also increased upon compression due to the reduction in bond length, while inducing a brittle-to-ductile transition. Our research provides theoretical guidance and insights for future experimental tuning of the physical properties of antiperovskite semiconductors by pressure.
反钙钛矿X3NP (X = Ca, Mg)的压力依赖性电子、光学和机械性质:第一性原理研究
静水压力提供了一种有效的方法来调整和优化固体材料的性能,而不改变其组成。在这项工作中,我们通过第一性原理计算研究了反钙钛矿x3 NP (x2 + = Ca, Mg)压缩后的电子,光学和机械性能。结果表明,该体系具有各向异性,X 3 NP的晶格常数a在三个方向上压缩后的下降速度最快,这与卤化物和硫系钙钛矿的典型Pnma相不同。同时,Ca - 3np体积模量较小,具有比Mg - 3np更高的可压缩性。m3np的电子和光学性质在压缩时波动较小,而ca3np的电子和光学性质由于其较高的可压缩性和较低的未占据三维轨道能量而对压力更敏感。例如,ca3np的带隙、晶格介电常数和激子结合能随着压力的增加而迅速减小。此外,压力的增加显著提高了ca3np的光吸收和理论转换效率。最后,由于键长减少,X 3 NP的力学性能在压缩时也增加,同时诱导脆性到延性的转变。我们的研究为未来通过压力对反钙钛矿半导体的物理性质进行实验调谐提供了理论指导和见解。
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来源期刊
Journal of Semiconductors
Journal of Semiconductors PHYSICS, CONDENSED MATTER-
CiteScore
6.70
自引率
9.80%
发文量
119
期刊介绍: Journal of Semiconductors publishes articles that emphasize semiconductor physics, materials, devices, circuits, and related technology.
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