Miglio, Anna
[UCL]
Heinrich, Christophe P.
[Institut für Anorganische und Analytische Chemie - Johannes-Gutenberg-Universität - Germany]
Tremel, Wolfgang
[Institut für Anorganische und Analytische Chemie - Johannes-Gutenberg-Universität - Germany]
Hautier, Geoffroy
[UCL]
Zeier, Wolfgang G.
[Physikalisch-Chemisches Institut - Justus-Liebig-Universität Giessen - Germany]
Quaternary chalcopyrites have shown to exhibit tunable band gaps with changing anion composition. Inspired by these observations, the underlying structural and electronic considerations are investigated using a combination of experimentally obtained structural data, molecular orbital considerations, and density functional theory. Within the solid solution Cu2ZnGeS4−xSex, the anion bond alteration parameter changes, showing larger bond lengths for metal–selenium than for metal–sulfur bonds. The changing bonding interaction directly influences the valence and conduction band edges, which result from antibonding Cu–anion and Ge–anion interactions, respectively. The knowledge of the underlying bonding interactions at the band edges can help design properties of these quaternary chalcopyrites for photovoltaic and thermoelectric applications.
- Todorov Teodor K., Reuter Kathleen B., Mitzi David B., High-Efficiency Solar Cell with Earth-Abundant Liquid-Processed Absorber, 10.1002/adma.200904155
- Regulacio Michelle D., Han Ming-Yong, Multinary I-III-VI2and I2-II-IV-VI4Semiconductor Nanostructures for Photocatalytic Applications, 10.1021/acs.accounts.5b00535
- Chen Shiyou, Gong X. G., Walsh Aron, Wei Su-Huai, Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation cross-substitution of II-VI andI-III-VI2compounds, 10.1103/physrevb.79.165211
- Wei Hao, Ye Zichao, Li Meng, Su Yanjie, Yang Zhi, Zhang Yafei, Tunable band gap Cu2ZnSnS4xSe4(1−x) nanocrystals: experimental and first-principles calculations, 10.1039/c0ce00779j
- Liu Min-Ling, Chen I-Wei, Huang Fu-Qiang, Chen Li-Dong, Improved Thermoelectric Properties of Cu-Doped Quaternary Chalcogenides of Cu2CdSnSe4, 10.1002/adma.200900409
- Liu Min-Ling, Huang Fu-Qiang, Chen Li-Dong, Chen I-Wei, A wide-band-gap p-type thermoelectric material based on quaternary chalcogenides of Cu2ZnSnQ4 (Q=S,Se), 10.1063/1.3130718
- Zeier Wolfgang G., Heinrich Christophe P., Day Tristan, Panithipongwut Chatr, Kieslich Gregor, Brunklaus Gunther, Snyder G. Jeffrey, Tremel Wolfgang, Bond strength dependent superionic phase transformation in the solid solution series Cu2ZnGeSe4−xSx, 10.1039/c3ta13007j
- Zeier Wolfgang G., LaLonde Aaron, Gibbs Zachary M., Heinrich Christophe P., Panthöfer Martin, Snyder G. Jeffrey, Tremel Wolfgang, Influence of a Nano Phase Segregation on the Thermoelectric Properties of the p-Type Doped Stannite Compound Cu2+xZn1–xGeSe4, 10.1021/ja301452j
- Zeier Wolfgang G., Pei Yanzhong, Pomrehn Gregory, Day Tristan, Heinz Nicholas, Heinrich Christophe P., Snyder G. Jeffrey, Tremel Wolfgang, Phonon Scattering through a Local Anisotropic Structural Disorder in the Thermoelectric Solid Solution Cu2Zn1–xFexGeSe4, 10.1021/ja308627v
- Heinrich Christophe P., Day Tristan W., Zeier Wolfgang G., Snyder G. Jeffrey, Tremel Wolfgang, Effect of Isovalent Substitution on the Thermoelectric Properties of the Cu2ZnGeSe4–xSx Series of Solid Solutions, 10.1021/ja410753k
- Zhu Hong, Sun Wenhao, Armiento Rickard, Lazic Predrag, Ceder Gerbrand, Band structure engineering through orbital interaction for enhanced thermoelectric power factor, 10.1063/1.4866861
- Zhang Jiawei, Liu Ruiheng, Cheng Nian, Zhang Yubo, Yang Jihui, Uher Ctirad, Shi Xun, Chen Lidong, Zhang Wenqing, High-Performance Pseudocubic Thermoelectric Materials from Non-cubic Chalcopyrite Compounds, 10.1002/adma.201400058
- Zeier Wolfgang G., Zhu Hong, Gibbs Zachary M., Ceder Gerbrand, Tremel Wolfgang, Snyder G. Jeffrey, Band convergence in the non-cubic chalcopyrite compounds Cu2MGeSe4, 10.1039/c4tc02218a
- Valentini M., Malerba C., Menchini F., Tedeschi D., Polimeni A., Capizzi M., Mittiga A., Effect of the order-disorder transition on the optical properties of Cu2ZnSnS4, 10.1063/1.4952973
- Veal Tim D., Feldberg Nathaniel, Quackenbush Nicholas F., Linhart Wojciech M., Scanlon David O., Piper Louis F. J., Durbin Steven M., Band Gap Dependence on Cation Disorder in ZnSnN2
Solar Absorber, 10.1002/aenm.201501462
- Wei, Phys. Rev. Lett., 18, 144 (1967)
- Turcu M., Kötschau I. M., Rau U., Composition dependence of defect energies and band alignments in the Cu(In1−xGax)(Se1−ySy)2 alloy system, 10.1063/1.1432126
- Tang, J. Phys.: Condens. Matter, 15, 6043 (2003)
- Tinoco Tibaire, Quintero Miguel, Rincón Carlos, Variation of the energy gap with composition inAIBIIIC2VIchalcopyrite-structure alloys, 10.1103/physrevb.44.1613
- Yang Yanchun, Kang Xiaojiao, Huang Lijian, Pan Daocheng, Tuning the Band Gap of Cu2ZnSn(S,Se)4 Thin Films via Lithium Alloying, 10.1021/acsami.5b11535
- Dimitrievska Mirjana, Fairbrother Andrew, Gunder Rene, Gurieva Galina, Xie Haibing, Saucedo Edgardo, Pérez-Rodríguez Alejandro, Izquierdo-Roca Victor, Schorr Susan, Role of S and Se atoms on the microstructural properties of kesterite Cu2ZnSn(SxSe1−x)4 thin film solar cells, 10.1039/c5cp07577g
- Yu Kuang, Carter Emily A., Elucidating Structural Disorder and the Effects of Cu Vacancies on the Electronic Properties of Cu2ZnSnS4, 10.1021/acs.chemmater.5b04351
- Walsh Aron, Chen Shiyou, Wei Su-Huai, Gong Xin-Gao, Kesterite Thin-Film Solar Cells: Advances in Materials Modelling of Cu2ZnSnS4, 10.1002/aenm.201100630
- Jaffe J. E., Zunger Alex, Theory of the band-gap anomaly inABC2chalcopyrite semiconductors, 10.1103/physrevb.29.1882
- Jaffe J. E., Zunger Alex, Anion displacements and the band-gap anomaly in ternaryABC2chalcopyrite semiconductors, 10.1103/physrevb.27.5176
- Schorr S., Riede V., Spemann D., Doering Th., Electronic band gap of Zn2x(CuIn)1−xX2 solid solution series (X=S, Se, Te), 10.1016/j.jallcom.2005.07.014
- Schnohr C. S., Kämmer H., Stephan C., Schorr S., Steinbach T., Rensberg J., Atomic-scale structure and band-gap bowing in Cu(In,Ga)Se2, 10.1103/physrevb.85.245204
- Bodnar, Phys. Status Solidi, 43, 43 (1981)
- Chapman G. H., Shewchun J., Loferski J. J., Garside B. K., Beaulieu R., Lattice constants and band‐gap variations of the pentenary semiconductor system Cu1−yAgyInS2(1−x)Se2x, 10.1063/1.90677
- Zeier Wolfgang G., Zevalkink Alex, Gibbs Zachary M., Hautier Geoffroy, Kanatzidis Mercouri G., Snyder G. Jeffrey, Thinking Like a Chemist: Intuition in Thermoelectric Materials, 10.1002/anie.201508381
- Zeier Wolfgang G., Zevalkink Alex, Gibbs Zachary M., Hautier Geoffroy, Kanatzidis Mercouri G., Snyder G. Jeffrey, Denken wie ein Chemiker: Thermoelektrika intuitiv, 10.1002/ange.201508381
- Mishra S., Ganguli B., Effect of p–d hybridization, structural distortion and cation electronegativity on electronic properties of ZnSnX2 (X=P, As, Sb) chalcopyrite semiconductors, 10.1016/j.jssc.2013.01.007
- Chen Shiyou, Gong X. G., Wei Su-Huai, Band-structure anomalies of the chalcopyrite semiconductorsCuGaX2versusAgGaX2(X=Sand Se) and their alloys, 10.1103/physrevb.75.205209
- Yoodee Kajornyod, Woolley John C., Sa-yakanit Virulh, Effects ofp−dhybridization on the valence band of I-III-VI2chalcopyrite semiconductors, 10.1103/physrevb.30.5904
- Sainctavit Ph., Petiau J., Flank A.M., Ringeissen J., Lewonczuk S., XANES in chalcopyrites semiconductors: CuFeS2, CuGaS2, CuInSe2, 10.1016/0921-4526(89)90413-4
- Mishra S., Ganguli B., Effect of p–d hybridization and structural distortion on the electronic properties of AgAlM2(M=S,Se,Te) chalcopyrite semiconductors, 10.1016/j.ssc.2011.01.024
- Schorr S., Structural aspects of adamantine like multinary chalcogenides, 10.1016/j.tsf.2006.12.100
- Schorr Susan, Hoebler Hans-Joachim, Tovar Michael, A neutron diffraction study of the stannite-kesterite solid solution series, 10.1127/0935-1221/2007/0019-0065
- Schorr Susan, The crystal structure of kesterite type compounds: A neutron and X-ray diffraction study, 10.1016/j.solmat.2011.01.002
- Többens Daniel M., Gurieva Galina, Levcenko Sergiu, Unold Thomas, Schorr Susan, Temperature dependency of Cu/Zn ordering in CZTSe kesterites determined by anomalous diffraction : Temperature dependency of Cu/Zn ordering in CZTSe kesterites, 10.1002/pssb.201600372
- Shannon R. D., Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides, 10.1107/s0567739476001551
- Rand Barry P., Genoe Jan, Heremans Paul, Poortmans Jef, Solar cells utilizing small molecular weight organic semiconductors, 10.1002/pip.788
- Dronskowski Richard, Bloechl Peter E., Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations, 10.1021/j100135a014
- Hoffmann Roald, How Chemistry and Physics Meet in the Solid State, 10.1002/anie.198708461
- Zeier Wolfgang G., Schmitt Jennifer, Hautier Geoffroy, Aydemir Umut, Gibbs Zachary M., Felser Claudia, Snyder G. Jeffrey, Engineering half-Heusler thermoelectric materials using Zintl chemistry, 10.1038/natrevmats.2016.32
- Zhao Lanling, Fei Frank Yun, Wang Jun, Wang Funing, Wang Chunlei, Li Jichao, Wang Jiyang, Cheng Zhenxiang, Dou Shixue, Wang Xiaolin, Improvement of thermoelectric properties and their correlations with electron effective mass in Cu1.98SxSe1−x, 10.1038/srep40436
- Zhao Lanling, Wang Xiaolin, Yun Frank F., Wang Jiyang, Cheng Zhenxiang, Dou Shixue, Wang Jun, Snyder G. Jeffrey, The Effects of Te2−and I−Substitutions on the Electronic Structures, Thermoelectric Performance, and Hardness in Melt-Quenched Highly Dense Cu2-xSe, 10.1002/aelm.201400015
- Wang Heng, Cao Xianlong, Takagiwa Yoshiki, Snyder G. Jeffrey, Higher mobility in bulk semiconductors by separating the dopants from the charge-conducting band – a case study of thermoelectric PbSe, 10.1039/c5mh00021a
- Momma Koichi, Izumi Fujio, VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data, 10.1107/s0021889811038970
- Blöchl P. E., Projector augmented-wave method, 10.1103/physrevb.50.17953
- Kresse G., Furthmüller J., Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, 10.1016/0927-0256(96)00008-0
- Kresse G., Furthmüller J., Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set, 10.1103/physrevb.54.11169
- Heyd Jochen, Scuseria Gustavo E., Ernzerhof Matthias, Hybrid functionals based on a screened Coulomb potential, 10.1063/1.1564060
- Vidal Julien, Botti Silvana, Olsson Pär, Guillemoles Jean-François, Reining Lucia, Strong Interplay between Structure and Electronic Properties inCuIn(S,Se)2: A First-Principles Study, 10.1103/physrevlett.104.056401
- Deringer Volker L., Tchougréeff Andrei L., Dronskowski Richard, Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets, 10.1021/jp202489s
- Maintz Stefan, Deringer Volker L., Tchougréeff Andrei L., Dronskowski Richard, Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids, 10.1002/jcc.23424
Bibliographic reference |
Miglio, Anna ; Heinrich, Christophe P. ; Tremel, Wolfgang ; Hautier, Geoffroy ; Zeier, Wolfgang G.. Local Bonding Influence on the Band Edge and Band Gap Formation in Quaternary Chalcopyrites. In: Advanced Science, Vol. online, no.online, p. 1700080 (2017) |
Permanent URL |
http://hdl.handle.net/2078.1/185379 |