锌黄锡矿
捷克先令
材料科学
太阳能电池
钙钛矿(结构)
吸收边
钙钛矿太阳能电池
密度泛函理论
结晶学
碲化镉光电
混合功能
吸收(声学)
黄铜矿
凝聚态物理
带隙
纳米技术
光电子学
物理
化学
计算化学
铜
复合材料
冶金
作者
Mitsutoshi Nishiwaki,Keisuke Nagaya,Masato Kato,Sanji Fujimoto,Hitoshi Tampo,Tetsuhiko Miyadera,Masayuki Chikamatsu,Hajime Shibata,Hiroyuki Fujiwara
出处
期刊:Physical Review Materials
[American Physical Society]
日期:2018-08-10
卷期号:2 (8)
被引量:38
标识
DOI:10.1103/physrevmaterials.2.085404
摘要
Tail state formation in solar cell absorbers leads to a detrimental effect on solar cell performance. Nevertheless, the characterization of the band tailing in experimental semiconductor crystals is generally difficult. In this paper, to determine the tail state generation in various solar cell materials, we have developed a quite general theoretical scheme in which the experimental Urbach energy is compared with the absorption edge energy derived from density-functional theory (DFT) calculation. For this purpose, the absorption spectra of solar cell materials, including CdTe, ${\mathrm{CuInSe}}_{2}$ (CISe), ${\mathrm{CuGaSe}}_{2}$ (CGSe), ${\mathrm{Cu}}_{2}{\mathrm{ZnSnSe}}_{4}$ (CZTSe), ${\mathrm{Cu}}_{2}{\mathrm{ZnSnS}}_{4}$ (CZTS), and hybrid perovskites, have been calculated by DFT particularly using very-high-density $k$ meshes. As a result, we find that the tail state formation is negligible in CdTe, CISe, CGSe, and hybrid perovskite polycrystals. However, coevaporated CZTSe and CZTS layers exhibit very large Urbach energies, which are far larger than the theoretical counterparts. Based on DFT analysis results, we conclude that the quite large tail state formation observed in the CZTSe and CZTS originates from extensive cation disordering. In particular, even a slight cation substitution is found to generate unusual band fluctuation in CZTS(Se). In contrast, ${\mathrm{CH}}_{3}{\mathrm{NH}}_{3}{\mathrm{PbI}}_{3}$ hybrid perovskite shows the sharpest absorption edge theoretically, which agrees with experiment.
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