Publisher's Note: Computational search for direct band gap silicon crystals [Phys. Rev. B<b>90</b>, 115209 (2014)]

Lee, Jooyoung; Oh, Young Jun; Kim, Sung-Hyun; Chang, K. J.

doi:10.1103/physrevb.90.159902

Cited by 24 publications

(43 citation statements)

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“…The Spectroscopic Limited Maximum Efficiency 3 (SLME) goes beyond the SQ limit by including the absorption spectrum and film thickness in the determination of the efficiency. Since its conception, the SLME has been successfully applied to perovskites [4][5][6][7] , chalcogenides 8,9 , direct band gap silicon crystals 10,11 and other materials [12][13][14][15] .…”

Section: Introductionmentioning

confidence: 99%

First-principles analysis of the spectroscopic limited maximum efficiency of photovoltaic absorber layers for CuAu-like chalcogenides and silicon

Bercx

Sarmadian

Saniz

et al. 2016

Phys. Chem. Chem. Phys.

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Chalcopyrite semiconductors are of considerable interest for application as absorber layers in thin-film photovoltaic cells. When growing films of these compounds, however, they are often found to contain CuAu-like domains, a metastable phase of chalcopyrite. It has been reported that for CuInS2, the presence of the CuAu-like phase improves the short circuit current of the chalcopyrite-based photovoltaic cell. We investigate the thermodynamic stability of both phases for a selected list of I-III-VI2 materials using a first-principles density functional theory approach. For the CuIn-VI2 compounds, the difference in formation energy between the chalcopyrite and CuAu-like phase is found to be close to 2 meV per atom, indicating a high likelihood of the presence of CuAu-like domains. Next, we calculate the spectroscopic limited maximum efficiency (SLME) of the CuAu-like phase and compare the results with those of the corresponding chalcopyrite phase. We identify several candidates with a high efficiency, such as CuAu-like CuInS2, for which we obtain an SLME of 29% at a thickness of 500 nm. We observe that the SLME can have values above the Shockley-Queisser (SQ) limit, and show that this can occur because the SQ limit assumes the absorptivity to be a step function, thus overestimating the radiative recombination in the detailed balance approach. This means that it is possible to find higher theoretical efficiencies within this framework simply by calculating the J-V characteristic with an absorption spectrum. Finally, we expand our SLME analysis to indirect band gap absorbers by studying silicon, and find that the SLME quickly overestimates the reverse saturation current of indirect band gap materials, drastically lowering their calculated efficiency.

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Section: Introductionmentioning

confidence: 99%

First-principles analysis of the spectroscopic limited maximum efficiency of photovoltaic absorber layers for CuAu-like chalcogenides and silicon

Bercx

Sarmadian

Saniz

et al. 2016

Phys. Chem. Chem. Phys.

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“…On the other hand, the conversion efficiency of the solar cells is investigated theoretically, but very few of such studies calculate the efficiency of the solar cells using first-principles methods. Some successful first-principles studies have identified new materials with high conversion efficiency for PV applications [13][14][15]. Yu and Zunger introduced the "spectroscopic limited maximum efficiency (SLME)" which is a theoretical power efficiency that can be investigated using first-principles calculated quantities.…”

Section: Introductionmentioning

confidence: 99%

First-principles study of the optoelectronic properties and photovoltaic absorber layer efficiency of Cu-based chalcogenides

Sarmadian

Saniz

Partoens

et al. 2016

Journal of Applied Physics

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Cu-based chalcogenides are promising materials for thin-film solar cells with more than 20% measured cell efficiency. Using first-principles calculations based on density functional theory, the optoelectronic properties of a group of Cu-based chalcogenides Cu2-II-IV-VI4 is studied. They are then screened with the aim of identifying potential absorber materials for photovoltaic applications. The spectroscopic limited maximum efficiency (SLME) introduced by Yu and Zunger is used as a metric for the screening. After constructing the current-voltage curve, the maximum spectroscopydependent power conversion efficiency is calculated from the maximum power output. The role of the nature of the band gap, direct or indirect, and also of the absorptivity of the studied materials on the maximum theoretical power conversion efficiency is studied. Our results show that Cu2II-GeSe4 with II=Cd and Hg, and Cu2-II-SnS4 with II=Cd and Zn have a higher theoretical efficiency compared to the materials currently used as absorber layer.

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“…Therefore, finding silicon allotropes with a direct band gap is an important direction in the semiconductor industry. After decades of research, many potential silicon allotrope direct band gap semiconductor materials have been discovered, such as Cm Si, P 21/ m Si, D262, D12, D63, D979, D76, D239, D135,, mC12‐Si, tI16‐Si, oF16‐Si, and tP16‐Si, Si20, h‐Si 6 , and others. Of course, most of these are still indirect band gap semiconductor materials .…”

Section: Introductionmentioning

confidence: 99%

t‐Si₆₄: A Novel Silicon Allotrope

et al. 2018

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Utilizing first principle calculations, a novel Si64 silicon allotrope in the I41/amd space group with tetragonal symmetry (denoted as t‐Si64 below) is proposed in this work. In addition, also its structural, anisotropic mechanical, and electronic properties along with its minimum thermal conductivity κmin were predicted. The mechanical and thermodynamic stability of t‐Si64 were evaluated by means of elastic constants and phonon spectra. The electronic band structure indicates that t‐Si64 is an indirect band gap semiconductor with a band gap: 0.67 eV (primitive cell) compared to a direct band gap of 0.70 eV with respect to a conventional cell. The minimum thermal conductivity of t‐Si64 (0.74 W cm−1 K−1) is much smaller than that of diamond silicon (1.13 W cm−1 K−1). Therefore, Si−Ge alloys in the I41/amd space group are potential thermoelectric materials.

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Publisher's Note: Computational search for direct band gap silicon crystals [Phys. Rev. B90, 115209 (2014)]

Cited by 24 publications

References 0 publications

First-principles analysis of the spectroscopic limited maximum efficiency of photovoltaic absorber layers for CuAu-like chalcogenides and silicon

First-principles analysis of the spectroscopic limited maximum efficiency of photovoltaic absorber layers for CuAu-like chalcogenides and silicon

First-principles study of the optoelectronic properties and photovoltaic absorber layer efficiency of Cu-based chalcogenides

t‐Si₆₄: A Novel Silicon Allotrope

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Publisher's Note: Computational search for direct band gap silicon crystals [Phys. Rev. B90, 115209 (2014)]

Cited by 24 publications

References 0 publications

First-principles analysis of the spectroscopic limited maximum efficiency of photovoltaic absorber layers for CuAu-like chalcogenides and silicon

First-principles analysis of the spectroscopic limited maximum efficiency of photovoltaic absorber layers for CuAu-like chalcogenides and silicon

First-principles study of the optoelectronic properties and photovoltaic absorber layer efficiency of Cu-based chalcogenides

t‐Si64: A Novel Silicon Allotrope

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t‐Si₆₄: A Novel Silicon Allotrope