Band lineup between CdS and ultra high vacuum-cleaved CuInS2 single crystals

Klein, Andreas; Löher, Thomas; Tomm, Y.; Pettenkofer, C.; Jaegermann, Wolfram

doi:10.1063/1.118517

Cited by 52 publications

(36 citation statements)

References 11 publications

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“…3 Nelson et al 9 11 The range of CIS/CdS valence band offsets calculated in this work, which is −1.25 to −0.74 eV, is a good estimate of the experimentally observed values of −1.41 to −0.6 eV. [2][3][4][9][10][11] Schmit et al 2 has also investigated the CIS/OVC/ZnS interface, where the CIS/OVC and OVC/ZnS band offsets are −0.55 and −0.62 eV, respectively, resulting in a net CIS/ZnS offset of −1.17 eV. This is within the range of the CIS/ZnS natural band offset of −1.34 to −0.66 eV (Table V) and the simplified natural band offset of −1.39 to −0.87 eV (Table VI) calculated in this work.…”

Section: Comparison With Experimental Valence Band Offsetssupporting

confidence: 60%

“…In particular, the offsets of the valence and conduction bands at heterointerfaces are important quantities that affect the conversion efficiency. 7,8 A number of experimental studies have determined the band offsets at CIS/CdS interfaces, mostly for the valence band, using ultraviolet [2][3][4]6,9,10 and x-ray 2,4,6,11 photoelectron spectroscopy.…”

Section: Introductionmentioning

confidence: 99%

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Band offsets of CuInSe2/CdS and CuInSe2/ZnS (110) interfaces: A hybrid density functional theory study

et al. 2013

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The valence band offsets of the CuInSe 2 /CdS and CuInSe 2 /ZnS (110) interfaces are obtained based on various definitions using first-principles calculations in the framework of hybrid density functional theory. Both the strained band offset and the unstrained, or natural, band offset are investigated, where the two phases share and do not share in-plane lattice parameters perpendicular to the stacking direction, respectively. The valence band offset is determined by first obtaining the difference between the reference levels of two phases in the regions far from the interface and then adding the difference between the valence band maximum and the reference levels of bulk for the two phases. The nonfaceted (110) interface and a number of (112)/(112) faceted interfaces, some containing ordered point defects in the CuInSe 2 (CIS) region, are considered. The excess energies of CIS/CdS and CIS/ZnS interfaces are lower when there are no ordered point defects, in contrast to the CIS surfaces that stabilize with ordered defect formation. The valence band offset is not significantly dependent on the atomic configurations at the interface as long as there are no charged layers. Surface calculations suggest that the reference level, which is determined by the average electrostatic potential at the atomic site, is not strongly dependent on lattice strain. A definition of the natural valence band offset that assumes a strain-invariant difference in the reference levels of the two phases provides values almost independent of the in-plane lattice parameters used in the interface calculation, which are about −1.2 and −1.3 eV with respect to CIS for the CIS/CdS and CIS/ZnS interfaces that contain no charged layers, respectively. The ionization potential difference can differ from the natural valence band offset by up to 0.3 eV without any consistent tendency to overestimate or underestimate, showing that the ionization potential difference is not necessarily a reasonable measure of the natural valence band offset.

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Section: Comparison With Experimental Valence Band Offsetssupporting

confidence: 60%

Section: Introductionmentioning

confidence: 99%

Band offsets of CuInSe2/CdS and CuInSe2/ZnS (110) interfaces: A hybrid density functional theory study

et al. 2013

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“…4. This value is comparable with ΔE v = 0.6 eV (CdS deposited from Knudsen cell) [17], 1.18 eV, and 1.25 eV [16,18] (chemical bath deposited CdS) surface.…”

Section: Resultssupporting

confidence: 67%

The terahertz emission and photoelectron spectroscopy study of CuInS<sub>2</sub> thin films

Balakauskas¹,

Koroliov²,

Grebinskij³

et al. 2012

Lith. J. Phys.

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CuInS 2 thin films were produced by a two-stage process by means of the sulfurisation of magnetron-sputtered metallic precursor layers on molybdenum-covered soda-lime glass substrates. Terahertz pulse generation from the surface of CuInS 2 thin films excited by femtosecond laser pulses was studied. Terahertz radiation efficiency is dependent on the stoichiometry of the films obtained. The interface formation between vacuumevaporated CdS and CuInS 2 thin films was studied by photoelectron spectroscopy using synchrotron radiation. The valence band offset of 0.7 ± 0.1 eV was determined for the CdS/CuInS 2 heterojunction.

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“…The CBO can be estimated by using the known band gaps ( E g ) together with the VBO determined by XPS. The VBO is calculated by the following formula [ 12,20 ] VBO VB VB bb Using the same process, we also measured and calculated the band alignments of CZTS with various Zn 1-x Cd x S buffers (Supporting Information Figure S3), of which the x value varies from 0.51 to 0.72. Our previous estimated band alignments of CZTS/CdS and CZTS/Zn(O,S) are also illustrated in Figure S3 (Supporting Information) for the comparison purpose.…”

Section: Doi: 101002/aenm201600046mentioning

confidence: 99%

Over 9% Efficient Kesterite Cu₂ZnSnS₄ Solar Cell Fabricated by Using Zn_1–_xCd_xS Buffer Layer

Sun

Yan

Liu

et al. 2016

Advanced Energy Materials

347

172

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Band lineup between CdS and ultra high vacuum-cleaved CuInS2 single crystals

Abstract: Cliff-like conduction band offset and KCN-induced recombination barrier enhancement at the CdS/Cu 2 ZnSnS 4 thin-film solar cell heterojunction

Cited by 52 publications

References 11 publications

Band offsets of CuInSe2/CdS and CuInSe2/ZnS (110) interfaces: A hybrid density functional theory study

Band offsets of CuInSe2/CdS and CuInSe2/ZnS (110) interfaces: A hybrid density functional theory study

The terahertz emission and photoelectron spectroscopy study of CuInS<sub>2</sub> thin films

Over 9% Efficient Kesterite Cu₂ZnSnS₄ Solar Cell Fabricated by Using Zn_1–_xCd_xS Buffer Layer

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Band lineup between CdS and ultra high vacuum-cleaved CuInS2 single crystals

Abstract: Cliff-like conduction band offset and KCN-induced recombination barrier enhancement at the CdS/Cu 2 ZnSnS 4 thin-film solar cell heterojunction

Cited by 52 publications

References 11 publications

Band offsets of CuInSe2/CdS and CuInSe2/ZnS (110) interfaces: A hybrid density functional theory study

Band offsets of CuInSe2/CdS and CuInSe2/ZnS (110) interfaces: A hybrid density functional theory study

The terahertz emission and photoelectron spectroscopy study of CuInS<sub>2</sub> thin films

Over 9% Efficient Kesterite Cu2ZnSnS4 Solar Cell Fabricated by Using Zn1–xCdxS Buffer Layer

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Over 9% Efficient Kesterite Cu₂ZnSnS₄ Solar Cell Fabricated by Using Zn_1–_xCd_xS Buffer Layer