Band gaps and quasiparticle energy calculations on ZnO, ZnS, and ZnSe in the zinc-blende structure by the<i>GW</i>approximation

Oshikiri, Mitsutake; Aryasetiawan, Ferdi

doi:10.1103/physrevb.60.10754

Cited by 113 publications

(47 citation statements)

References 20 publications

(27 reference statements)

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“…All these secondary phases have a large E g , with E g = 2.24 eV for the hexagonal SnS 2 , [ 37 ] 3.68 eV for the zinc-blende ZnS. [ 47 ] For SnS 2 , it is also reported that the band alignment with CZTSSe may induce a hole blocking layer for charge injection into the Mo-electrode. [ 37 ] Having a large E g in ZnS, it is no doubt that ZnS may act as a hole blocking layer.…”

Section: Discussion Of Secondary Phasesmentioning

confidence: 97%

Fill Factor Losses in Cu₂ZnSn(S_xSe_1−x)₄ Solar Cells: Insights from Physical and Electrical Characterization of Devices and Exfoliated Films

Tai

Gunawan

Kuwahara

et al. 2015

Advanced Energy Materials

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of 8.4% has a V OC,def of 789 mV. [ 3 ] The V OC,def issue in CZTSSe solar cells has been investigated extensively and various intrinsic factors have been proposed: low dielectric constant, [ 4,5 ] fl uctuating potential of conduction and valence bands, [5][6][7] high defect density, [ 8 ] deep defects, and nonradiative channels in the CZTSSe absorbers. [ 9 ] Given the signifi cant increase of V OC,def with S/(S + Se) ratio, there could be additional extrinsic factors related to S-content to explain the high V OC,def in CZTSSe with high S/(S + Se) ratio (e.g., formation of secondary phases).The second pressing issue in kesterite technology is the relatively low device fi ll factor (FF). [ 10 ] For example, the current champion CZTSSe device has FF = 69.8% [ 1 ] compared to FF = 79.4% in the champion Cu(In,Ga)Se 2 solar cell with the same E g of 1.13 eV. [ 11 ] In general, there are several mechanisms of FF loss in solar cells (in approximate order of their negative impact in kesterite devices): (1) V OC and ideality factor ( n ) loss; [ 12 ] (2) series resistance ( R S ) loss; [ 12 ] (3) voltage-dependent collection effi ciency (VDCE) loss [ 13 ] and (4) shunt conductance ( G S ) loss. [ 12 ] The nature of the V OC defi cit problem has been discussed in refs. [ 5 ] and [ 6 ] , and therefore we focus on the second factor ( R S loss) in this work. R S is usually extracted from the light-JV (LJV) curve, and thus denoted by R SL . The R SL values of the champion CZTSe, CZTSSe, and CZTS solar cells are 0.5, [ 2 ] 0.7, [ 1 ] and 1.4 Ω cm 2 , [ 3 ] respectively, while other literature also report a high R SL for CZTS. [14][15][16] The extraordinarily high R SL could be due to the formation of (high E g ) interfacial secondary phases, which act as a charge blocking

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Section: Discussion Of Secondary Phasesmentioning

confidence: 97%

Fill Factor Losses in Cu₂ZnSn(S_xSe_1−x)₄ Solar Cells: Insights from Physical and Electrical Characterization of Devices and Exfoliated Films

Tai

Gunawan

Kuwahara

et al. 2015

Advanced Energy Materials

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“…There are very few reports of the existence for zincblende ZnO phase at ambient conditions [10,27,28]. To the best of our knowledge, the only experimental result is the lattice constant a = 4.62 Å [28].…”

Section: Details Of Calculationmentioning

confidence: 96%

Ab‐initio investigation of structural, electronic and optical properties for three phases of ZnO compound

Charifi

Baaziz

Reshak

2007

Physica Status Solidi (b)

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The complex density-functional theory (DFT) calculations of structural, electronic and optical properties for the three phases: wurtzite (B4), zincblende (B3) and rocksalt (B1) of ZnO compound have been reported using the full-potential linearized-augmented plane-wave (FP-LAPW) method as implemented in the WIEN2k code. We employed both the local-density approximation (LDA) and the generalizedgradient approximation (GGA), which is based on exchange -correlation energy optimization to calculate the total energy. Also, we have used the Engel -Vosko GGA formalism, which optimizes the corresponding potential for band-structure calculations. The 3d orbitals of the Zn atom were treated as the valence band. The calculated structural properties (equilibrium lattice constant, bulk modulus, etc.) of the wurtzite and rocksalt phases are in good agreement with experiment. The B4 structure of ZnO is found to transform to the B1 structure with a large volume collapse of about 17%. The phase transition pressure obtained by using LDA is about 9.93 in good agreement with the experimental data. B1-ZnO is shown to be an indirect bandgap semiconductor with a bandgap of 1.47 eV, which is significantly smaller than the experimental value (2.45 ± 0.15 eV). While B3 and B1 phases have direct bandgap semiconductors with bandgaps 1.46 and 1.57 eV, respectively. Also, we have presented the results of the effective masses. We present calculations of the frequency-dependent complex dielectric function ( ) ε ω and it zero-frequency limit 1 (0) ε . The optical properties of B4 phase show considerable anisotropic between the two components. The reflectivity spectra has been calculated and compared with the available experimental data.

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“…In addition, various computational methods have been applied in the calculation of its physical properties [2,[14][15][16]. However, further studies of this material are required, both from an application and theoretical point of view so as to determine their basic properties and exploit them in device applications.…”

Section: Introductionmentioning

confidence: 99%

Structural parameters and transition pressures of ZnO: ab‐initio calculations

Saib

Bouarissa

2007

Physica Status Solidi (b)

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PACS 71.15. Mb, 71.20.Nr The structural parameters of ZnO in three phases, namely wurtzite, zincblende and rocksalt as well as transition pressures from wurtzite and zincblende to rocksalt structures are presented. Besides, the elastic constants in the three considered phases are reported. The calculations are performed using an ab-initio pseudopotential study within the framework of the density-functional theory (DFT) with both the local density approximation (LDA) and the generalized gradient approximation (GGA). Detailed comparisons are made with published experimental and theoretical results and show generally good agreement. Moreover, in most cases the present results are improved with respect to experiment when compared with previous calculations.

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Band gaps and quasiparticle energy calculations on ZnO, ZnS, and ZnSe in the zinc-blende structure by theGWapproximation

Cited by 113 publications

References 20 publications

Fill Factor Losses in Cu₂ZnSn(S_xSe_1−x)₄ Solar Cells: Insights from Physical and Electrical Characterization of Devices and Exfoliated Films

Fill Factor Losses in Cu₂ZnSn(S_xSe_1−x)₄ Solar Cells: Insights from Physical and Electrical Characterization of Devices and Exfoliated Films

Ab‐initio investigation of structural, electronic and optical properties for three phases of ZnO compound

Structural parameters and transition pressures of ZnO: ab‐initio calculations

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Band gaps and quasiparticle energy calculations on ZnO, ZnS, and ZnSe in the zinc-blende structure by theGWapproximation

Cited by 113 publications

References 20 publications

Fill Factor Losses in Cu2ZnSn(SxSe1−x)4 Solar Cells: Insights from Physical and Electrical Characterization of Devices and Exfoliated Films

Fill Factor Losses in Cu2ZnSn(SxSe1−x)4 Solar Cells: Insights from Physical and Electrical Characterization of Devices and Exfoliated Films

Ab‐initio investigation of structural, electronic and optical properties for three phases of ZnO compound

Structural parameters and transition pressures of ZnO: ab‐initio calculations

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Product

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Fill Factor Losses in Cu₂ZnSn(S_xSe_1−x)₄ Solar Cells: Insights from Physical and Electrical Characterization of Devices and Exfoliated Films

Fill Factor Losses in Cu₂ZnSn(S_xSe_1−x)₄ Solar Cells: Insights from Physical and Electrical Characterization of Devices and Exfoliated Films