Alkali Postdeposition Treatment-Induced Changes of the Chemical and Electronic Structure of Cu(In,Ga)Se2 Thin-Film Solar Cell Absorbers: A First-Principle Perspective

被引:10
作者
Malitckaya, Maria [1 ]
Kunze, Thomas [2 ]
Komsa, Hannu-Pekka [1 ]
Havu, Ville [1 ]
Handick, Evelyn [2 ]
Wilks, Regan G. [2 ,3 ]
Baer, Marcus [2 ,3 ,4 ,5 ]
Puska, Martti J. [1 ]
机构
[1] Aalto Univ, Dept Appl Phys, POB 11000, Aalto 00076, Finland
[2] Helmholtz Zentrum Berlin Mat & Energie GmbH HZB, Dept Interface Design, D-12489 Berlin, Germany
[3] Helmholtz Zentrum Berlin Mat & Energie GmbH HZB, Energy Mat In Situ Lab Berlin EMIL, D-12489 Berlin, Germany
[4] Forschungszentrum Julich, Helmholtz Inst Erlangen Nurnberg Renewable Energy, D-90429 Erlangen, Germany
[5] Friedrich Alexander Univ Erlangen Nurnberg, Dept Chem & Pharm, D-91054 Erlangen, Germany
基金
欧盟地平线“2020”;
关键词
chalcopyrite thin-film solar cells; KF-PDT; KInSe2; DFT; HAXPES; PHOTOELECTRON ANGULAR-DISTRIBUTION; CU DEPLETION; CUINSE2; EFFICIENCIES; PARAMETERS; KF;
D O I
10.1021/acsami.8b18216
中图分类号
TB3 [工程材料学];
学科分类号
0805 ; 080502 ;
摘要
The effects of alkali postdeposition treatment (PDT) on the valence band structure of Cu(In,Ga)Se-2 (CIGSe) thin-film solar cell absorbers are addressed from a first-principles perspective. In detail, experimentally derived hard X-ray photoelectron spectroscopy (HAXPES) data [Handick, E.; et al. ACS Appl. Mater. Interfaces 2015, 7, 27414-27420] of the valence band structure of alkali-free and NaF/KF-PDT CIGSe are directly compared and fit by calculated density of states (DOS) of CuInSe2, its Cu-deficient counterpart CuIn5Se8, and different potentially formed secondary phases, such as KInSe2, InSe, and In2Se3. The DOSs are based on first-principles electronic structure calculations and weighted according to element-, symmetry-, and energy-dependent photoionization cross sections for the comparison to experimental data. The HAXPES spectra were recorded using photon energies ranging from 2 to 8 keV, allowing extraction of information from different sample depths. The analysis of the alkali-free CIGSe valence band structure reveals that it can best be described by a mixture of the DOS of CuInSe2 and CuIn5Se8, resulting in a stoichiometry slightly more Cu-rich than that of CuIn3Se5. The NaF/KF-PDT-induced changes in the HAXPES spectra for different alkali exposures are best reproduced by additional contributions from KInSe2, with some indications that the formation of a pronounced K-In Se-type surface species might crucially depend on the amount of K available during PDT.
引用
收藏
页码:3024 / 3033
页数:10
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