We present the relation between Nuclear Magnetic Resonance (NMR) of ³¹P, optoelectronic and thermoelectric properties of MP₃ (M = Ir, Co, Rh, Ni) compounds. Full potential linearized augmented plane wave (FP-LAPW) method and PBE-GGA/ mBJ plus spin–orbit coupling (SOC) approach are used for prediction of all spectra. Obtained ³¹P isotropic magnetic shielding value decreases from 60.5 ppm for IrP₃ to −13.35 ppm for NiP₃ due to the decreasing band gap as IrP₃ > CoP₃ > RhP₃ > NiP₃. The results demonstrate linear relationships between the magnetic shielding and chemical shifts. It is found that Plasmon energy decreases from about 24.43 for IrP₃ to 21.97 eV for NiP₃. Obtained results show that isotropic magnetic shielding for ³¹P has a dominating effect on the optoelectronic and thermoelectric properties of these compounds.

我们提出了MP ₃（M = Ir，Co，Rh，Ni）化合物的³¹ P核磁共振（NMR），光电和热电性质之间的关系。全电位线性化增强平面波（FP-LAPW）方法和PBE-GGA / mBJ加上自旋-轨道耦合（SOC）方法可用于预测所有光谱。由于IrP ₃  > CoP ₃  > RhP ₃  > NiP _3的带隙减小，获得的³¹ P各向同性磁屏蔽值从IrP _3的60.5 ppm降低到NiP _3的-13.35 ppm。。结果证明了磁屏蔽和化学位移之间的线性关系。发现等离子能量从IrP _3的约24.43降低到NiP _3的21.97 eV 。所得结果表明，对于³¹ P的各向同性磁屏蔽对这些化合物的光电和热电性能起主要作用。