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

Tutkimustuotos: Lehtiartikkelivertaisarvioitu

Standard

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. / Malitckaya, Maria; Kunze, Thomas; Komsa, Hannu Pekka; Havu, Ville; Handick, Evelyn; Wilks, Regan G.; Bär, Marcus; Puska, Martti J.

julkaisussa: ACS Applied Materials and Interfaces, Vuosikerta 11, Nro 3, 23.01.2019, s. 3024-3033.

Tutkimustuotos: Lehtiartikkelivertaisarvioitu

Harvard

APA

Vancouver

Author

Malitckaya, Maria ; Kunze, Thomas ; Komsa, Hannu Pekka ; Havu, Ville ; Handick, Evelyn ; Wilks, Regan G. ; Bär, Marcus ; Puska, Martti J. / 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. Julkaisussa: ACS Applied Materials and Interfaces. 2019 ; Vuosikerta 11, Nro 3. Sivut 3024-3033.

Bibtex - Lataa

@article{cb6dcaf3fe484cf59a4e93157015c3ad,
title = "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",
abstract = "The effects of alkali postdeposition treatment (PDT) on the valence band structure of Cu(In,Ga)Se2 (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.",
keywords = "chalcopyrite thin-film solar cells, DFT, HAXPES, KF-PDT, KInSe",
author = "Maria Malitckaya and Thomas Kunze and Komsa, {Hannu Pekka} and Ville Havu and Evelyn Handick and Wilks, {Regan G.} and Marcus B{\"a}r and Puska, {Martti J.}",
note = "| openaire: EC/H2020/641004/EU//Sharc25",
year = "2019",
month = "1",
day = "23",
doi = "10.1021/acsami.8b18216",
language = "English",
volume = "11",
pages = "3024--3033",
journal = "ACS Applied Materials and Interfaces",
issn = "1944-8244",
publisher = "AMERICAN CHEMICAL SOCIETY",
number = "3",

}

RIS - Lataa

TY - JOUR

T1 - Alkali Postdeposition Treatment-Induced Changes of the Chemical and Electronic Structure of Cu(In,Ga)Se2 Thin-Film Solar Cell Absorbers

T2 - A First-Principle Perspective

AU - Malitckaya, Maria

AU - Kunze, Thomas

AU - Komsa, Hannu Pekka

AU - Havu, Ville

AU - Handick, Evelyn

AU - Wilks, Regan G.

AU - Bär, Marcus

AU - Puska, Martti J.

N1 - | openaire: EC/H2020/641004/EU//Sharc25

PY - 2019/1/23

Y1 - 2019/1/23

N2 - The effects of alkali postdeposition treatment (PDT) on the valence band structure of Cu(In,Ga)Se2 (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.

AB - The effects of alkali postdeposition treatment (PDT) on the valence band structure of Cu(In,Ga)Se2 (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.

KW - chalcopyrite thin-film solar cells

KW - DFT

KW - HAXPES

KW - KF-PDT

KW - KInSe

UR - http://www.scopus.com/inward/record.url?scp=85060008502&partnerID=8YFLogxK

U2 - 10.1021/acsami.8b18216

DO - 10.1021/acsami.8b18216

M3 - Article

VL - 11

SP - 3024

EP - 3033

JO - ACS Applied Materials and Interfaces

JF - ACS Applied Materials and Interfaces

SN - 1944-8244

IS - 3

ER -

ID: 31554698