Strain effects on the electronic, optical and electrical properties of Cu2ZnSnS4: DFT study

Kahlaoui, S.; Belhorma, B.; Labrim, H.; Boujnah, M.; Regragui, M.

doi:10.1016/j.heliyon.2020.e03713

Cited by 18 publications

(6 citation statements)

References 37 publications

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“…Kahlaoui et al reported that the tensile strain on CZTS crystals makes the bonds fragile, facilitating their breaking by increasing the interatomic distance. 57 Additionally, the decrease in the SPV was small in CZTSSe with Na doping; it indicates that improved carrier transport by Na was maintained even under the mechanical bending state, consistent with VCPD change results. The dispersion of the SPV distribution in Na doped CZTSSe with mechanical bending was larger than that of Na undoped CZTSSe because some GBs in Na doped CZTSSe still maintained large SPV under stress.…”

Section: Loss Mechanism Of Open-circuit Voltage Under Mechanical Stresssupporting

confidence: 78%

Flexible kesterite thin-film solar cells under stress

Park

Cho

et al. 2022

Preprint

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Understanding the stress-induced physical phenomena is essential for improving the long-term application of flexible solar cells to non-flat surfaces on buildings and in mobile utilities. Here, we investigated the electronic band structure and carrier transport mechanism of Cu2ZnSn(S,Se)4 (CZTSSe) photovoltaic devices under mechanical stress. We fabricated highly efficient flexible CZTSSe devices on a Mo metal foil substrate by controlling the incorporation of Na. When mechanical stress was applied to the CZTSSe material, electronic structure of CZTSSe was deformed as the band gap, valence band edge, and work function increased or decreased. Additionally, electrical properties of bent CZTSSe surface were probed by Kelvin prove force microscopy and the CZTSSe with Na doping showed less degraded carrier transport in the bending state (either concave or convex) compared to the CZTSSe without Na. Furthermore, the local open-circuit voltage (VOC) on the CZTSSe surface decreased under mechanical stress due to limited carrier excitation. The reduction of local VOC with mechanical bending occurred larger with convex bending than in concave bending, which is consistent with the degradation of device parameters with bending. This study paves the way for understanding the stress-induced optoelectronic changes in flexible photovoltaic devices beyond the kesterite-based devices.

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Section: Loss Mechanism Of Open-circuit Voltage Under Mechanical Stresssupporting

confidence: 78%

Flexible kesterite thin-film solar cells under stress

Park

Cho

et al. 2022

Preprint

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“…This scalar quantity, being decomposed as ò(ω) = ò 1 (ω) + iò 2 (ω), can carry information on the dispersion and the electronic band structure behaviors. More details on the associated computations could be found in many papers dealing with optical behaviors [59]. To get more beautiful graphical representations, the optical quantities will be given as functions of the energy.…”

Section: Results and Discussion Of Opto-electronic Properties For Dou...mentioning

confidence: 99%

DFT studies of 2D materials inspired by Lie algebras

Belhaj,

Ennadifi

2023

Phys. Scr.

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Inspired by the root systems of Lie algebras of rank 2, we propose a mathematical method to engineer new 2D materials with double periodic structures tessellating the plane. Concretely, we investigate two geometries relaying on squares and hexagons exhibiting the D 4 × D 4 and D 6 × D 6 dihedral group invariances, respectively. Due to lack of empirical verifications of such double configurations, we provide a numerical investigation by help of the open source quantum espresso. Motivated by hybrid structures of the graphene, the silicene, and the germanene, we investigate two models involving the D 4 × D 4 and D 6 × D 6 dihedral symmetries which we refer to as Si4Ge4 and Si6C6 compounds, respectively. For simplicities, we study only the opto-electronic physical properties by applying an electromagnetic source propagating in linear and isotropic mediums. Among others, we find that such 2D materials exhibit metallic behaviors with certain optical features. Precisely, we compute and discuss the relavant optical quantities including the dielectric function, the absorption spectra, the refractive index, and the reflectivity. We believe that the Lie algebra inspiration of such 2D material studies, via density functional theory techniques, could open new roads to think about higher dimensional cases.

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“…Besides, the light absorption capacity of CZTS is verified theoretically by the optical absorption spectrum (Figure 2b), the absorption coefficient in the visible light range is as high as 10 5 cm −1 , and two absorption peaks generate at 450 and 550 nm, respectively, which are in agreement with the results of both experiment and theory. 51,52 Hence, in the presence of visible light, excellent electronic and optical properties result in the electrons of CZTS being easily excited from the VBM to the CBM and filled in the Sn−S antibonding orbital in favor of the reaction.…”

Section: Resultsmentioning

confidence: 99%

Unveiling the Selectivity of CO₂ Reduction on Cu₂ZnSnS₄: The Effect of Exposed Termination

Kong

Zhang

et al. 2021

J. Phys. Chem. C

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With the advantage of excellent light absorption ability and earth-abundant elements, Cu2ZnSnS4 (CZTS) is widely applied in the photoelectrochemical (PEC) reduction of CO2. However, the microscopic mechanism of the CO2 conversion on CZTS is still unclear. Here, we have theoretically investigated the electronic properties of the CZTS to reveal the special bonding properties of CO2 under both exposed metal and sulfur terminations of the CZTS and the formation mechanisms of producing CO, HCOOH, and CH4 from a microscopic perspective. Our study shows that when the metal is exposed to the surface, CO2 will convert to HCOOH with a high selectivity with the limiting potential of 0.23 V (vs RHE). However, on the sulfur termination, the onset potentials of producing HCOOH, CO, and CH4 are all lower than 0.4 V, indicating the mix formations. These findings provide theoretical insight into the PEC experiments of CO2 reduction on CZTS.

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Strain effects on the electronic, optical and electrical properties of Cu2ZnSnS4: DFT study

Cited by 18 publications

References 37 publications

Flexible kesterite thin-film solar cells under stress

Flexible kesterite thin-film solar cells under stress

DFT studies of 2D materials inspired by Lie algebras

Unveiling the Selectivity of CO₂ Reduction on Cu₂ZnSnS₄: The Effect of Exposed Termination

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Strain effects on the electronic, optical and electrical properties of Cu2ZnSnS4: DFT study

Cited by 18 publications

References 37 publications

Flexible kesterite thin-film solar cells under stress

Flexible kesterite thin-film solar cells under stress

DFT studies of 2D materials inspired by Lie algebras

Unveiling the Selectivity of CO2 Reduction on Cu2ZnSnS4: The Effect of Exposed Termination

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Product

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Unveiling the Selectivity of CO₂ Reduction on Cu₂ZnSnS₄: The Effect of Exposed Termination