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首页> 外文期刊>Applied Surface Science >First-principles calculation study of electronic structures of alkali metals (Li, K, Na and Rb)-incorporated formamidinium lead halide perovskite compounds
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First-principles calculation study of electronic structures of alkali metals (Li, K, Na and Rb)-incorporated formamidinium lead halide perovskite compounds

机译：碱金属电子结构的第一原理计算研究（Li，K，Na和Rb） - 丙二甲酰胺铅卤化物钙酸盐化合物

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摘要

Electronic structures of alkali metals (Li, Na, K or Rb)-incorporated formamidinium lead halide perovskite compounds were investigated by first-principles calculation. The conduction band were supplied with electrons from energy levels at 2s, 3s, 4s and 5s orbital of alkali metal to energy levels at 6p orbital of Pb atom in the perovskite crystal. Deviation of charge distribution in the perovskite crystal promoted the photo-induced charge generation, electron correlation and electron-lattice interaction as phonon effectiveness. The chemical shifts of I-127-NMR in the perovskite crystal were originated in a slight perturbation of the coordination structure with nuclear quadruple interaction based on the electric field gradient. The slight incorporation of alkali metal near the ligand structure decreased the enthalpy with the Gibbs free-energy by contribution of the entropy due to the P-I stretching vibration.
机译：通过一致原理计算研究了碱金属（Li，Na，K或Rb）-inclated甲脒铅卤化物钙酸盐化合物的电子结构。 在钙钛矿晶体中，在2S，3S，4S和5S轨道的2S，3S，4S和5S轨道中的能量水平供应传导带的电子。 钙钛矿晶体中的电荷分布偏差促进了光电诱导的电荷产生，电子相关和电子晶格相互作用作为声子效应。 基于电场梯度的电场梯度，钙钛矿晶体中I-127-NMR的化学位移始于与核四倍相互作用的配位结构的轻微扰动。 在配体结构附近的碱金属的轻微掺入通过熵由于P-I拉伸振动而通过熵的贡献降低了吉布斯自由能。

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