Electronic engineering of gallium nitride (GaN) is critical for enhancement of its electrode performance. In this work, copper (Cu) cation substituted GaN (Cu-GaN) nanowires were fabricated to understand the electronically engineered electrochemical performance for Li ion storage. Cu cation substitution was revealed at atomic level by combination of X-ray photoelectron spectroscopy (XPS), X-ray absorption fine structure (XAFS), density functional theory (DFT) simulation, and so forth. The Cu-GaN electrode delivered high capacity of 813.2 mA h g⁻¹ at 0.1 A g⁻¹ after 200 cycles, increased by 66% relative to the unsubstituted GaN electrode. After 2000 cycles at 10 A g⁻¹, the reversible capacity was still maintained at 326.7 mA h g⁻¹. The DFT calculations revealed that Cu substitution introduced the impurity electronic states and efficient interatomic electron migration, which can enhance the charge transfer efficiency and reduce the Li ion adsorption energy on the Cu-GaN electrode. The ex-situ SEM, TEM, HRTEM, and SAED analyses demonstrated the reversible intercalation Li ion storage mechanism and good structural stability. The concept of atomic-arrangement-assisted electronic engineering strategy is anticipated to open up opportunities for advanced energy storage applications.

氮化镓 (GaN) 的电子工程对于提高其电极性能至关重要。在这项工作中，制造了铜 (Cu) 阳离子取代的 GaN (Cu-GaN) 纳米线以了解锂离子存储的电子工程电化学性能。通过结合 X 射线光电子能谱 (XPS)、X 射线吸收精细结构 (XAFS)、密度泛函理论 (DFT) 模拟等，在原子水平上揭示了 Cu 阳离子取代。Cu-GaN电极在200次循环后以0.1 A g ^-1提供813.2 mAh g ^{-1 的}高容量，相对于未取代的GaN电极增加了66%。在 10 A g ^{-1 下}循环 2000 次后，可逆容量仍保持在 326.7 mAh g ^-1. DFT计算表明，Cu取代引入了杂质电子态和有效的原子间电子迁移，可以提高电荷转移效率并降低Cu-GaN电极上的Li离子吸附能。该易地SEM，TEM，HRTEM和SAED分析表明可逆嵌入锂离子存储机制和良好的结构稳定性。原子排列辅助电子工程战略的概念有望为先进的储能应用开辟机会。