Band alignment of Cs2BX6 double halide perovskites and TiO2 using electron affinity rule

卤化物 带隙 电子 直接和间接带隙 化学 导带 电子亲和性(数据页) 光电子学 分析化学(期刊) 材料科学 物理 无机化学 分子 色谱法 量子力学 有机化学
作者
Chaiyawat Kaewmeechai,Yongyut Laosiritaworn,Atchara Punya Jaroenjittichai
出处
期刊:Results in physics [Elsevier BV]
卷期号:42: 106015-106015
标识
DOI:10.1016/j.rinp.2022.106015
摘要

• The natural band offsets of Cs 2 BX 6 and TiO 2 could be rapidly estimated by using electron affinity rule. • Band alignment of Cs 2 BX 6 is type-I, whether grouped by the same B or same X. • The CBM of Cs 2 ZrX 6 and Cs 2 HfX 6 are relatively close to each other due to the d states of Zr and Hf. • The shift in valence band is more influential cause of bandgap variation in Cs 2 TiX 6 than that in conduction band. Cs 2 BX 6 double halide perovskites have attracted broad attention in the field of materials science, physics, and optoelectronics. They are promising as potential candidates for light-absorber layers in solar cells and ultrafast scintillators. This is due to their remarkable preferences such as low-cost and simple processability, tunable bandgaps, large-absorption coefficient, high mobility and fast respond under excitation. To provide an initial information for designing multijunction devices made from Cs 2 BX 6 , the band alignment of Cs 2 BX 6 is necessary to determine. Thus, we investigated the surface physics of Cs 2 BX 6 , where B = Ti, Zr, Hf and X =Cl, Br, I, by using electron affinity rule and extracted all the natural band offsets among Cs 2 BX 6 and TiO 2 . We found that the band alignment of Cs 2 BX 6 is type-I, whether they were grouped by the same transition-metal or same halide. The positions of conduction band minimum of Zr – and Hf – compounds are relatively close to each other due to the position of Zr – and Hf – d states. The shift in valence band is more influential cause of bandgap variation in Ti – compounds than the change in conduction band. We hope that the band alignment of Cs 2 BX 6 will be benefit not only for the heterostructure design but also for understanding the behavior of tuning bandgaps of alloys among Cs 2 BX 6 either by mixing B or X atoms.
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