Cr incorporation in Cu<scp>G</scp>a<scp>S</scp><sub>2</sub> chalcopyrite: A new intermediate‐band photovoltaic material with wide‐spectrum solar absorption

Chen, Ping; Qin, Mingsheng; Chen, Haijie; Yang, Chengliang; Wang, Yaoming; Huang, Fuqiang

doi:10.1002/pssa.201228721

Cited by 66 publications

(35 citation statements)

References 36 publications

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“…Further increasing the number of IBs can raise the efficiency to values as high as 80% [9,10]. This trend is verified in a number of theoretical and experimental works [11][12][13][14].…”

Section: Introductionsupporting

confidence: 60%

Hybrid Density Functional Study of Au2Cs2I6, Ag2GeBaS4, Ag2ZnSnS4, and AgCuPO4 for the Intermediate Band Solar Cells

2018

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We present a comprehensive investigation of the structural, electronic, mechanical, and optical properties of four promising candidates, namely Au 2 Cs 2 I 6 , Ag 2 GeBaS 4 , Ag 2 ZnSnS 4 , and AgCuPO 4 , for application in photovoltaic devices based on intermediate band (IB) cells. We perform accurate density functional theory calculations by employing the hybrid functional of Heyd, Scuseria, and Erhzerhof (HSE06). Calculations reveal that IBs are present in all proposed compounds at unoccupied states in the range of 0.34-2.19 eV from the Fermi level. The structural and mechanical stability of these four materials are also systematically investigated. Additional peaks are present in the optical spectra of these compounds, as characterised by a broadened energy range and high intensity for light absorption. Our findings, as reported in this work, may provide a substantial breakthrough on the understanding of these materials, and thus help the design of more efficient IB solar devices.We discussed the current research works for quantum-dot IB and bulk IB solar cells in the previous work [1], and we reported the achievement of quantum-dot and bulk-based IB material in the previous work. Currently, researchers are taking up more challenges to attain the theoretical efficiencies of 63.2% for IB solar cells.An IB can be obtained through the appropriate doping of bulk host semiconductors [15]. In a previous work [1], we presented a detailed study of the electronic band structures of a large number (2100) of novel bulk compounds to identify promising candidates for IB solar cells. For the initial screening of IB compounds, we employed general gradient approximation with Hubbard parameter (GGA + U), which demands less computing resource compared to other more accurate methods. Based on these calculations, we found only 17 compounds to have IBs among the 2100 bulk materials. These were characterised by calculating the band structure and the associated density of electronic states, as well as the effective masses of electrons [1].In this work, we employ a more accurate method, namely, the screened-exchange hybrid density functional proposed by Heyd, Scuseria, and Ernzerhof (HSE06), for calculating the band structure and the density of states to identify the best candidates among the 17 candidates reported in [1] based on GGA + U approximation. The band structure of these materials showed a more substantial bandgap compared to the previous density functional theory (DFT) results within the GGA + U scheme. An optimal bandgap is of importance in selecting the materials for solar cell applications. Although higher bandgaps give a high open-circuit voltage, they give less short-circuit current, affecting the efficiency of the cell. Considering this, we analysed 17 indirect bandgap materials, and found out that only four materials, namely, Au 2 Cs 2 I 6 , Ag 2 GeBaS 4 , Ag 2 ZnSnS 4 , and AgCuPO 4 had a total bandgap less than 4 eV.Here, we present an in-depth analysis of Au 2 Cs 2 I 6 , Ag 2 GeBaS 4 , Ag 2 ZnSnS 4 , and AgCuPO ...

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“…Further increasing the number of IBs can raise the efficiency to values as high as 80% [9,10]. This trend is verified in a number of theoretical and experimental works [11][12][13][14].…”

Section: Introductionsupporting

confidence: 60%

Hybrid Density Functional Study of Au2Cs2I6, Ag2GeBaS4, Ag2ZnSnS4, and AgCuPO4 for the Intermediate Band Solar Cells

2018

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“…The aim of this paper is to present accurate theoretical results (using hybrid functionals) of the band alignment between the conduction and valence band edges of CuGaS 2 (a light absorber which has interest as possible component of inexpensive chalcopyrite-based tandem cells) and those of semiconductor candidates that can be used as contacts for it in solar cells, in particular, CuAlSe 2 , CdS, ZnSe and ZnS. The results obtained here, may also provide the fundamentals for the design and development of solar cells with an intermediate band [11], based on CuGaS 2 , which has been proposed as a suitable host semiconductor material developing such band when a transition metal is added to substitute the Gallium atoms [12][13][14][15][16].…”

Section: Introductionmentioning

confidence: 61%

Electronic band alignment at CuGaS2 chalcopyrite interfaces

Castellanos-Águila

Palacios

Conesa

et al. 2016

Computational Materials Science

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Cu-chalcopyrite semiconductors are commonly used as light absorbing materials on solar cell devices. The study of the heterointerfaces between the absorbent and the contact materials is crucial to understand their operation. In this study, band alignments of the heterojunctions between CuGaS 2 chalcopyrite and different semiconductors have been theoretically obtained using density functional theory and more advanced techniques. Band alignments have been determined using the average electrostatic potential as reference level. We have found that the strain in the heterointerfaces plays an important role in the electronic properties of the semiconductors employed here. In this work CuAlSe 2 /CuGaS 2 and CuGaS 2 /ZnSe heterointerfaces show band alignments where holes and electrons are selectively transferred through the respective heterojunctions to the external contacts. This condition is necessary for their application on photovoltaic devices.

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“…The ideal widths of the host material for the IBSC are 2.40 and 1.93 eV at 1 sun and full concentration, respectively. As the host materials for the IBSC, many wide gap semiconductors such as III–V, II–VI, spinel and chalcopyrite compounds have been studied and explored.…”

Section: Introductionmentioning

confidence: 99%

“…Owing to the success of chalcopyrite Cu(In,Ga)Se 2 and its cousin Cu 2 ZnSn(S,Se) 4 on the single band gap solar cells, Cu‐based chalcopyrite compounds have been paid much attention as the host for IBSC, for instances, Fe, Cr, Ti, Ge, and Sn doped CuGaS 2 , Ce and Ti doped CuInS 2 , Sn‐doped CuAlS 2 , etc. In order to realize the three‐photon absorption effectively, the intermediate band need to meet two requirements: delocalized and half‐filled .…”

Section: Introductionmentioning

confidence: 99%

Theoretical Design of the Absorber for Intermediate Band Solar Cells from Group‐IV (Si, Ge, and Sn)‐Doped AgAlSe₂

Jiang

Cen

Dong

et al. 2018

Physica Status Solidi (b)

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Recently, chalcopyrite compounds have been extensively studied as the absorber for solar cells. Inserting an intermediate band in the main band gap of the absorber has been proposed to exceed the Shockley–Queisser limit on single band solar cells. In this paper, the group‐IV elements Si, Ge, and Sn substituting at Al site in AgAlSe2 to form an intermediate band in the main band gap has been studied by first‐principles calculations. The half‐filled intermediate bands from the antibonding state of group‐IV s state and Se‐p state show delocalized characteristics and just shift from each other in Si, Ge, and Sn‐doped AgAlSe2. Based on the analysis on the position of the intermediate band and defect formation energy, Si‐doped AgAlSe2 has been excluded and Ge and Sn‐doped AgAlSe2 have been suggested as promising absorber for the intermediate band solar cell. A heterojunction based on CuAlTe2, AgAlSe2:Sn, and CdS has been proposed as a suitable device for intermediate band solar cells after considering the lattice mismatch and band alignment.

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Cr incorporation in CuGaS₂ chalcopyrite: A new intermediate‐band photovoltaic material with wide‐spectrum solar absorption

Cited by 66 publications

References 36 publications

Hybrid Density Functional Study of Au2Cs2I6, Ag2GeBaS4, Ag2ZnSnS4, and AgCuPO4 for the Intermediate Band Solar Cells

Hybrid Density Functional Study of Au2Cs2I6, Ag2GeBaS4, Ag2ZnSnS4, and AgCuPO4 for the Intermediate Band Solar Cells

Electronic band alignment at CuGaS2 chalcopyrite interfaces

Theoretical Design of the Absorber for Intermediate Band Solar Cells from Group‐IV (Si, Ge, and Sn)‐Doped AgAlSe₂

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Cr incorporation in CuGaS2 chalcopyrite: A new intermediate‐band photovoltaic material with wide‐spectrum solar absorption

Cited by 66 publications

References 36 publications

Hybrid Density Functional Study of Au2Cs2I6, Ag2GeBaS4, Ag2ZnSnS4, and AgCuPO4 for the Intermediate Band Solar Cells

Hybrid Density Functional Study of Au2Cs2I6, Ag2GeBaS4, Ag2ZnSnS4, and AgCuPO4 for the Intermediate Band Solar Cells

Electronic band alignment at CuGaS2 chalcopyrite interfaces

Theoretical Design of the Absorber for Intermediate Band Solar Cells from Group‐IV (Si, Ge, and Sn)‐Doped AgAlSe2

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Product

Resources

About

Cr incorporation in CuGaS₂ chalcopyrite: A new intermediate‐band photovoltaic material with wide‐spectrum solar absorption

Theoretical Design of the Absorber for Intermediate Band Solar Cells from Group‐IV (Si, Ge, and Sn)‐Doped AgAlSe₂