掺杂剂
材料科学
带隙
兴奋剂
发光二极管
凝聚态物理
光电子学
物理
作者
Qiaoqian Wu,Jinping Li,Shaoming Xue,Yiting Zhao,Fangchao Liu,Qiu-Hong Huo,Jun Mi,ChengBo Guan,Wei‐Yan Cong,Ying‐Bo Lu,Junfeng Ren
标识
DOI:10.1002/adts.202200190
摘要
Abstract Cu‐doped CsPbBr 3 with strong blue emissions is a potentially ideal material for high‐quality light‐emitting diode (LED) devices. This study thoroughly analyzes the influence of a Cu dopant on CsPbBr 3 materials through a series of theoretical investigations. Two artificial CsPbBr 3 supercells are constructed, and their electronic properties are analyzed. Additionally, the antibonding nature of the conduction band minimum (CBM) and valance band maximum (VBM) of CsPbBr 3 is elucidated. The results indicate that a Cu dopant can only alter the local lattice around it, not the entire lattice. Moreover, the CBM and VBM deformation potentials of CsPbBr 3 behave differently. Therefore, the energetic shift of VBM is more sensitive to the shrinkage of lattice due to the smaller energy difference between the constituent orbitals, leading to a bandgap reduction with the lattice contraction. This study reveals that the two critical reasons for the increase of bandgap are the contribution of Cu‐3d orbitals to the VBM and the localized lattice distortion caused by Cu impurity. Therefore, this work clarifies how Cu impurities improve the blue light emitting performance of CsPbBr 3 systems.
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