缺铜CuInSe₂薄膜中的化学态与局域结构：对工程调控与带隙窄化的启示
Chemical States and Local Structure in Cu-Deficient CuInSe2 Thin Films: Insights into Engineering and Bandgap Narrowing
AI总结：
本研究通过精准调控两步合成工艺制备出结构均匀的缺铜CuInSe₂薄膜，揭示了Cu流失引发的局域结构与化学态变化及带隙窄化的轨道机制，为带隙可调的无毒稳定光伏材料研发提供了新思路。
摘要：
缺铜相CuₓInSe₂（x大于0.3）可被稳定为薄膜形态。通过对包含电子束蒸发与Se气相沉积的两步合成工艺进行精准调控，获得了具有黄铜矿结构的均匀缺铜组分。研究采用多种X射线与显微技术开展了详细的结构与化学分析，结果表明，Cu-Se-In四面体网络中的化学态与局域结构随Cu的流失发生变化，In-Se键变短，In离子发生过度氧化且无相分离现象。此外，结果显示带隙窄化主要源于In³⁺ d 5s轨道态的重构。带隙从1.51 eV窄化至1.4 eV，这一数值对于光子吸收体而言是最优的。因此，阳离子缺位硒化物在具备带隙可调的稳定无毒光伏领域具有应用前景。
英文摘要：
The Cu-deficient CuxInSe2 (x larger than 0.3) phase can be stabilized as a thin film. A uniform Cu-deficient composition with a chalcopyrite structure was obtained by the precision engineering of a two-step synthesis process involving electron-beam evaporation and Se vapor deposition. Detailed structural and chemical analyses were performed employing various X-ray and microscopic techniques to demonstrate that the chemical states and local structure in the Cu-Se-In tetrahedral networks change with the loss of Cu, the In-Se bond becomes shorter, and the In ions become excessively oxidized without phase separation. Moreover, the results indicate that the bandgap narrowing is primarily attributed to the reconstruction of In3+d 5s orbital states. The bandgap narrows from 1.51 eV to 1.4 eV, which is optimal for the photon absorber. Therefore, cation-deficient selenide is promising for stable nontoxic photovoltaics with tunable bandgaps.
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