User menu

Insights into cation disorder and phase transitions in CZTS from a first-principles approach

  • Open access
  • PDF
  • 1.70 M
  1. Breyer Christian, Bogdanov Dmitrii, Gulagi Ashish, Aghahosseini Arman, Barbosa Larissa S.N.S., Koskinen Otto, Barasa Maulidi, Caldera Upeksha, Afanasyeva Svetlana, Child Michael, Farfan Javier, Vainikka Pasi, On the role of solar photovoltaics in global energy transition scenarios : On the role of solar photovoltaics in global energy transition scenarios, 10.1002/pip.2885
  2. Green Martin A., Hishikawa Yoshihiro, Warta Wilhelm, Dunlop Ewan D., Levi Dean H., Hohl-Ebinger Jochen, Ho-Baillie Anita W.H., Solar cell efficiency tables (version 50), 10.1002/pip.2909
  3. Wang Wei, Winkler Mark T., Gunawan Oki, Gokmen Tayfun, Todorov Teodor K., Zhu Yu, Mitzi David B., Device Characteristics of CZTSSe Thin-Film Solar Cells with 12.6% Efficiency, 10.1002/aenm.201301465
  4. Shin Byungha, Gunawan Oki, Zhu Yu, Bojarczuk Nestor A., Chey S. Jay, Guha Supratik, Thin film solar cell with 8.4% power conversion efficiency using an earth-abundant Cu2ZnSnS4absorber : Cu2ZnSnS4solar cell with 8.4% efficiency, 10.1002/pip.1174
  5. Bourdais Stéphane, Choné Christophe, Delatouche Bruno, Jacob Alain, Larramona Gerardo, Moisan Camille, Lafond Alain, Donatini Fabrice, Rey Germain, Siebentritt Susanne, Walsh Aron, Dennler Gilles, Is the Cu/Zn Disorder the Main Culprit for the Voltage Deficit in Kesterite Solar Cells?, 10.1002/aenm.201502276
  6. Olekseyuk I.D., Dudchak I.V., Piskach L.V., Phase equilibria in the Cu2S–ZnS–SnS2 system, 10.1016/j.jallcom.2003.08.084
  7. Dimitrievska Mirjana, Fairbrother Andrew, Saucedo Edgardo, Pérez-Rodríguez Alejandro, Izquierdo-Roca Victor, Secondary phase and Cu substitutional defect dynamics in kesterite solar cells: Impact on optoelectronic properties, 10.1016/j.solmat.2016.01.029
  8. Scragg Jonathan J. S., Larsen Jes K., Kumar Mukesh, Persson Clas, Sendler Jan, Siebentritt Susanne, Platzer Björkman Charlotte, Cu-Zn disorder and band gap fluctuations in Cu2 ZnSn(S,Se)4 : Theoretical and experimental investigations : Cu-Zn disorder and band gap fluctuations in Cu2 ZnSn(S,Se)4 , 10.1002/pssb.201552530
  9. Gokmen Tayfun, Gunawan Oki, Todorov Teodor K., Mitzi David B., Band tailing and efficiency limitation in kesterite solar cells, 10.1063/1.4820250
  10. 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
  11. 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
  12. Chen Shiyou, Walsh Aron, Gong Xin-Gao, Wei Su-Huai, Classification of Lattice Defects in the Kesterite Cu2ZnSnS4and Cu2ZnSnSe4Earth-Abundant Solar Cell Absorbers, 10.1002/adma.201203146
  13. Chen Shiyou, Yang Ji-Hui, Gong X. G., Walsh Aron, Wei Su-Huai, Intrinsic point defects and complexes in the quaternary kesterite semiconductorCu2ZnSnS4, 10.1103/physrevb.81.245204
  14. Bosson C. J., Birch M. T., Halliday D. P., Knight K. S., Gibbs A. S., Hatton P. D., Cation disorder and phase transitions in the structurally complex solar cell material Cu2ZnSnS4, 10.1039/c7ta03603e
  15. 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
  16. Quennet Marcel, Ritscher Anna, Lerch Martin, Paulus Beate, The order-disorder transition in Cu 2 ZnSnS 4 : A theoretical and experimental study, 10.1016/j.jssc.2017.03.018
  17. Schorr Susan, The crystal structure of kesterite type compounds: A neutron and X-ray diffraction study, 10.1016/j.solmat.2011.01.002
  18. Scragg Jonathan J. S., Choubrac Léo, Lafond Alain, Ericson Tove, Platzer-Björkman Charlotte, A low-temperature order-disorder transition in Cu2ZnSnS4 thin films, 10.1063/1.4863685
  19. Skelton Jonathan M., Jackson Adam J., Dimitrievska Mirjana, Wallace Suzanne K., Walsh Aron, Vibrational spectra and lattice thermal conductivity of kesterite-structured Cu2ZnSnS4 and Cu2ZnSnSe4, 10.1063/1.4917044
  20. Ramkumar S. Poyyapakkam, Gillet Y., Miglio A., van Setten M. J., Gonze X., Rignanese G.-M., First-principles investigation of the structural, dynamical, and dielectric properties of kesterite, stannite, and PMCA phases of Cu2ZnSnS4, 10.1103/physrevb.94.224302
  21. Dimitrievska Mirjana, Boero Federica, Litvinchuk Alexander P., Delsante Simona, Borzone Gabriella, Perez-Rodriguez Alejandro, Izquierdo-Roca Victor, Structural Polymorphism in “Kesterite” Cu2ZnSnS4: Raman Spectroscopy and First-Principles Calculations Analysis, 10.1021/acs.inorgchem.6b03008
  22. Paris Michaël, Larramona Gerardo, Bais Pierre, Bourdais Stéphane, Lafond Alain, Choné Christophe, Guillot-Deudon Catherine, Delatouche Bruno, Moisan Camille, Dennler Gilles, 119Sn MAS NMR to Assess the Cationic Disorder and the Anionic Distribution in Sulfoselenide Cu2ZnSn(SxSe1–x)4 Compounds Prepared from Colloidal and Ceramic Routes, 10.1021/acs.jpcc.5b08938
  23. Paris Michaël, Choubrac Léo, Lafond Alain, Guillot-Deudon Catherine, Jobic Stéphane, Solid-State NMR and Raman Spectroscopy To Address the Local Structure of Defects and the Tricky Issue of the Cu/Zn Disorder in Cu-Poor, Zn-Rich CZTS Materials, 10.1021/ic5012346
  24. 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
  25. Lafond Alain, Choubrac Léo, Guillot-Deudon Catherine, Fertey Pierre, Evain Michel, Jobic Stéphane, X-ray resonant single-crystal diffraction technique, a powerful tool to investigate the kesterite structure of the photovoltaic Cu2ZnSnS4compound, 10.1107/s2052520614003138
  26. Paier Joachim, Asahi Ryoji, Nagoya Akihiro, Kresse Georg, Cu2ZnSnS4as a potential photovoltaic material: A hybrid Hartree-Fock density functional theory study, 10.1103/physrevb.79.115126
  27. Ritscher A., Hoelzel M., Lerch M., The order-disorder transition in Cu2ZnSnS4 – A neutron scattering investigation, 10.1016/j.jssc.2016.03.013
  28. Schorr Susan, Gonzalez-Aviles Gabriela, In-situ investigation of the structural phase transition in kesterite, 10.1002/pssa.200881214
  29. Shang ShunLi, Wang Yi, Lindwall Greta, Kelly Neal R., Anderson Tim J., Liu Zi-Kui, Cation Disorder Regulation by Microstate Configurational Entropy in Photovoltaic Absorber Materials Cu2ZnSn(S,Se)4, 10.1021/jp508840s
  30. Zunger Alex, Wei S.-H., Ferreira L. G., Bernard James E., Special quasirandom structures, 10.1103/physrevlett.65.353
  31. 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
  32. Sanchez J.M., Ducastelle F., Gratias D., Generalized cluster description of multicomponent systems, 10.1016/0378-4371(84)90096-7
  33. van Laarhoven Peter J. M., Aarts Emile H. L., Simulated Annealing: Theory and Applications, ISBN:9789048184385, 10.1007/978-94-015-7744-1
  34. Zawadzki Paweł, Zakutayev Andriy, Lany Stephan, Entropy-Driven Clustering in Tetrahedrally Bonded Multinary Materials, 10.1103/physrevapplied.3.034007
  35. 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
  36. Blöchl P. E., Projector augmented-wave method, 10.1103/physrevb.50.17953
  37. Perdew John P., Burke Kieron, Ernzerhof Matthias, Generalized Gradient Approximation Made Simple, 10.1103/physrevlett.77.3865
  38. Dudarev S. L., Botton G. A., Savrasov S. Y., Humphreys C. J., Sutton A. P., Electron-energy-loss spectra and the structural stability of nickel oxide:  An LSDA+U study, 10.1103/physrevb.57.1505
  39. Botti Silvana, Kammerlander David, Marques Miguel A. L., Band structures of Cu2ZnSnS4 and Cu2ZnSnSe4 from many-body methods, 10.1063/1.3600060
  40. 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
  41. Persson Clas, Zunger Alex, Compositionally induced valence-band offset at the grain boundary of polycrystalline chalcopyrites creates a hole barrier, 10.1063/1.2132537
  42. Persson Clas, Anisotropic hole-mass tensor of CuIn1−xGax(S,Se)2: Presence of free carriers narrows the energy gap, 10.1063/1.2969467
  43. Han Sung-Ho, Persson Clas, Hasoon Falah S., Al-Thani Hamda A., Hermann Allen M., Levi Dean H., Optical properties and electronic structures of(4CuInSe2)y(CuIn5Se8)1−y, 10.1103/physrevb.74.085212
  44. Walle A., Ceder G., Automating first-principles phase diagram calculations, 10.1361/105497102770331596
  45. van de Walle Axel, Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit, 10.1016/j.calphad.2008.12.005
  46. van de Walle A., Ceder G., The effect of lattice vibrations on substitutional alloy thermodynamics, 10.1103/revmodphys.74.11
  47. van de Walle Axel, Methods for First-Principles Alloy Thermodynamics, 10.1007/s11837-013-0764-3
  48. Krukau Aliaksandr V., Vydrov Oleg A., Izmaylov Artur F., Scuseria Gustavo E., Influence of the exchange screening parameter on the performance of screened hybrid functionals, 10.1063/1.2404663
Bibliographic reference Poyyapakkam Ramkumar, Sriram ; Miglio, Anna ; van Setten, Michiel ; Waroquiers, David ; Hautier, Geoffroy ; et. al. Insights into cation disorder and phase transitions in CZTS from a first-principles approach. In: Physical Review Materials, Vol. 2, no.8, p. 085403 (2018)
Permanent URL