- Physical Review Journals
All JournalsPhysics Magazine
Access Provided by Xinjiang University

Physical Review Applied

Export citation

Export citation

Choose format for download:

Download Citation
  • Access by Xinjiang University

First-Principles Materials Design of High-Performing Bulk Photovoltaics with the LiNbO3 Structure

Steve M. Young

Fan Zheng and Andrew M. Rappe

  • Center for Computational Materials Science, United States Naval Research Laboratory, Washington, DC 20375, USA

  • Department of Chemistry, The Makineni Theoretical Laboratories, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323, USA

PDF

Phys. Rev. Applied 4, 054004 – Published 18 November, 2015

DOI: https://doi.org/10.1103/PhysRevApplied.4.054004

Abstract

The bulk photovoltaic effect is a long-known but poorly understood phenomenon. Recently, however, the multiferroic bismuth ferrite has been observed to produce strong photovoltaic response to visible light, suggesting that the effect has been underexploited. Here we present three polar oxides in the LiNbO3 structure that we predict to have band gaps in the 1–2 eV range and very high bulk photovoltaic response: PbNiO3, Mg1/2Zn1/2PbO3, and LiBiO3. All three have band gaps determined by cations with d10s0 electronic configurations, leading to conduction bands composed of cation s orbitals and O p orbitals. This both dramatically lowers the band gap and increases the bulk photovoltaic response by as much as an order of magnitude over previous materials, demonstrating the potential for high-performing bulk photovoltaics.

View figure in article

Article Text

References (66)

  1. A. G. Chynoweth, Surface space-charge layers in barium titanate, Phys. Rev. 102, 705 (1956).
  2. F. S. Chen, Optically induced change of refractive indices in LiNbO3 and LiTaO3, J. Appl. Phys. 40, 3389 (1969).
  3. A. M. Glass, D. von der Linde, and T. J. Negran, High-voltage bulk photovoltaic effect and photorefractive process in LiNbO3, Appl. Phys. Lett. 25, 233 (1974).
  4. V. M. Fridkin, Bulk photovoltaic effect in noncentrosymmetric crystals, Crystallogr. Rep. (Transl. Kristallografiya) 46, 654 (2001).
  5. R. von Baltz and W. Kraut, Theory of the bulk photovoltaic effect in pure crystals, Phys. Rev. B 23, 5590 (1981).
  6. Boris I. Sturman and Vladimir M. Fridkin, The Photovoltaic and Photorefractive Effects in Noncentrosymmetric Materials, edited by George W. Taylor, series Ferroelectricity and Related Phenomena Vol. 8 (Gordon and Breach Science Publishers, Philadelphia, 1992).
  7. F. Jermann and J. Otten, Light-induced charge-transport in LiNbO3:Fe at high light intensities, J. Opt. Soc. Am. B 10, 2085 (1993).
  8. Kazuhiko Tonooka, Patcharin Poosanaas, and Kenji Uchino, Mechanism of the Bulk Photovoltaic Effect in Ferroelectrics (International Society for Optics and Photonics, San Diego, 1994), pp. 224–232.
  9. Ilya Grinberg, D. Vincent West, Maria Torres, Gaoyang Gou, David M. Stein, Liyan Wu, Guannan Chen, Eric M. Gallo, Andrew R. Akbashev, Peter K. Davies, Jonathan E. Spanier, and Andrew M. Rappe, Perovskite oxides for visible-light-absorbing ferroelectric and photovoltaic materials, Nature (London) 503, 509 (2013).
  10. Ratheesh K. Vijayaraghavan, Stefan C. J. Meskers, M. Abdul Rahim, and Suresh Das, Bulk photovoltaic effect in an organic polar crystal, Chem. Commun. 50, 6530 (2014).
  11. C. Somma, K. Reimann, C. Flytzanis, T. Elsaesser, and M. Woerner, High-Field Terahertz Bulk Photovoltaic Effect in Lithium Niobate, Phys. Rev. Lett. 112, 146602 (2014).
  12. Marco M. Furchi, Andreas Pospischil, Florian Libisch, Joachim Burgdörfer, and Thomas Mueller, Photovoltaic effect in an electrically tunable van der Waals heterojunction, Nano Lett. 14, 4785 (2014).
  13. A. Zenkevich, Yu. Matveyev, K. Maksimova, R. Gaynutdinov, A. Tolstikhina, and V. Fridkin, Giant bulk photovoltaic effect in thin ferroelectric BaTiO3 films, Phys. Rev. B 90, 161409 (2014).
  14. Fan Zheng, Hiroyuki Takenaka, Fenggong Wang, Nathan Z. Koocher, and Andrew M. Rappe, First-principles calculation of the bulk photovoltaic effect in CH3NH3PbI3 and CH3NH3PbI3−xClx, J. Phys. Chem. Lett. 6, 31 (2015).
  15. B. Kolb and A. M. Kolpak, First-principles design and analysis of an efficient, Pb-free ferroelectric photovoltaic absorber derived from ZnSnO3, Chem. Mater. 27, 5899 (2015).
  16. M. Ichiki, H. Furue, T. Kobayashi, R. Maeda, Y. Morikawa, T. Nakada, and K. Nonaka, Photovoltaic properties of (Pb,La)(Zr,Ti)O3 films with different crystallographic orientations, Appl. Phys. Lett. 87, 222903 (2005).
  17. M. Qin, K. Yao, and Y. C. Liang, Photovoltaic mechanisms in ferroelectric thin films with the effects of the electrodes and interfaces, Appl. Phys. Lett. 95, 022912 (2009).
  18. Z. J. Yue, K. Zhao, S. Q. Zhao, Z. Q. Lu, X. M. Li, H. Ni, and A. J. Wang, Thickness-dependent photovoltaic effects in miscut Nb-doped SrTiO3 single crystals, J. Phys. D 43, 015104 (2010).
  19. G. L. Yuan and J. L. Wang, Evidences for the depletion region induced by the polarization of ferroelectric semiconductors, Appl. Phys. Lett. 95, 252904 (2009).
  20. L. Pintilie, V. Stancu, E. Vasile, and I. Pintilie, About the complex relation between short-circuit photocurrent, imprint and polarization in ferroelectric thin films, J. Appl. Phys. 107, 114111 (2010).
  21. D. W. Cao, H. Zhang, L. A. Fang, W. Dong, F. G. Zheng, and M. R. Shen, Interface layer thickness effect on the photocurrent of Pt sandwiched polycrystalline ferroelectric Pb(Zr,Ti)O3 films, Appl. Phys. Lett. 97, 102104 (2010).
  22. S. Y. Yang, J. Seidel, S. J. Byrnes, P. Shafer, C. H. Yang, M. D. Rossell, P. Yu, Y. H. Chu, J. F. Scott, J. W. Ager, L. W. Martin, and R. Ramesh, Above-bandgap voltages from ferroelectric photovoltaic devices, Nat. Nanotechnol. 5, 143 (2010).
  23. W. Ji, K. Yao, and Y. C. Liang, Bulk photovoltaic effect at visible wavelength in epitaxial ferroelectric BiFeO3 thin films, Adv. Mater. 22, 1763 (2010).
  24. Marin Alexe and Dietrich Hesse, Tip-enhanced photovoltaic effects in bismuth ferrite, Nat. Commun. 2, 256 (2011).
  25. T. Choi, S. Lee, Y. J. Choi, V. Kiryukhin, and S.-W. Cheong, Switchable ferroelectric diode and photovoltaic effect in BiFeO3, Science 324, 63 (2009).
  26. R. Nechache, C. Harnagea, S. Licoccia, E. Traversa, A. Ruediger, A. Pignolet, and F. Rosei, Photovoltaic properties of Bi2FeCrO6 epitaxial thin films, Appl. Phys. Lett. 98, 202902 (2011).
  27. Rajesh K. Katiyar, Pankaj Misra, Frank Mendoza, Gerardo Morell, and Ram S. Katiyar, Switchable photovoltaic effect in bilayer graphene/BiFeO3/Pt heterostructures, Appl. Phys. Lett. 105, 142902 (2014).
  28. Liang Fang, Lu You, Yang Zhou, Peng Ren, Zhi Shiuh Lim, and Junling Wang, Switchable photovoltaic response from polarization modulated interfaces in BiFeO3 thin films, Appl. Phys. Lett. 104, 142903 (2014).
  29. Seiji Nakashima, Tomohisa Uchida, Daichi Nakayama, Hironori Fujisawa, Masafumi Kobune, and Masaru Shimizu, Bulk photovoltaic effect in a BiFeO3 thin film on a SrTiO3 substrate, Jpn. J. Appl. Phys. 53, 09PA16 (2014).
  30. Surbhi Gupta, Rohit Medwal, Tej B. Limbu, Rajesh K. Katiyar, Shojan P. Pavunny, Monika Tomar, G. Morell, Vinay Gupta, and R. S. Katiyar, Graphene/semiconductor silicon modified BiFeO3/indium tin oxide ferroelectric photovoltaic device for transparent self-powered windows, Appl. Phys. Lett. 107, 062902 (2015).
  31. Rong Li Gao, Chun Lin Fu, Wei Cai, Gang Chen, Xiao Ling Deng, Huai Wen Yang, Ji Rong Sun, and Bao Gen Shen, Enhancement of oxygen vacancies induced photovoltaic effects in Bi0.9La0.1FeO3 thin films, Mater. Sci. Forum 815, 176 (2015).
  32. R. Nechache, C. Harnagea, S. Li, L. Cardenas, W. Huang, J. Chakrabartty, and F. Rosei, Bandgap tuning of multiferroic oxide solar cells, Nat. Photonics 9, 61 (2014).
  33. Steve M. Young and Andrew M. Rappe, First Principles Calculation of the Shift Current Photovoltaic Effect in Ferroelectrics, Phys. Rev. Lett. 109, 116601 (2012).
  34. Steve M. Young, Fan Zheng, and Andrew M. Rappe, First-Principles Calculation of the Bulk Photovoltaic Effect in Bismuth Ferrite, Phys. Rev. Lett. 109, 236601 (2012).
  35. Lai Jiang, Ilya Grinberg, Fenggong Wang, Steve M. Young, Peter K. Davies, and Andrew M. Rappe, Semiconducting ferroelectric perovskites with intermediate bands via B-site Bi5+ doping, Phys. Rev. B 90, 075153 (2014).
  36. John A. Brehm, Steve M. Young, Fan Zheng, and Andrew M. Rappe, First-principles calculation of the bulk photovoltaic effect in the polar compounds LiAsS2, LiAsSe2, and NaAsSe2, J. Chem. Phys. 141, 204704 (2014).
  37. Fenggong Wang and Andrew M. Rappe, First-principles calculation of the bulk photovoltaic effect in KNbO3 and (K,Ba)(Ni,Nb)O3−δ, Phys. Rev. B 91, 165124 (2015).
  38. J. E. Sipe and A. I. Shkrebtii, Second-order optical response in semiconductors, Phys. Rev. B 61, 5337 (2000).
  39. Akash Bhatnagar, Ayan Roy Chaudhuri, Young Heon Kim, Dietrich Hesse, and Marin Alexe, Role of domain walls in the abnormal photovoltaic effect in BiFeO3, Nat. Commun. 4, 2835 (2013).
  40. A. M. Rappe, K. M. Rabe, E. Kaxiras, and J. D. Joannopoulos, Optimized pseudopotentials, Phys. Rev. B 41, 1227(R) (1990).
  41. N. J. Ramer and A. M. Rappe, Designed nonlocal pseudopotentials for enhanced transferability, Phys. Rev. B 59, 12471 (1999).
  42. X. F. Hao, A. Stroppa, S. Picozzi, A. Filippetti, and C. Franchini, Exceptionally large room-temperature ferroelectric polarization in the PbNiO3 multiferroic nickelate: First-principles study, Phys. Rev. B 86, 014116 (2012).
  43. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, Quantum espresso: A modular and open-source software project for quantum simulations of materials, J. Phys. Condens. Matter 21, 395502 (2009).
  44. Jochen Heyd, Gustavo E. Scuseria, and Matthias Ernzerhof, Hybrid functionals based on a screened Coulomb potential, J. Chem. Phys. 118, 8207 (2003).
  45. Zachary H. Levine and Douglas C. Allan, Linear Optical Response in Silicon and Germanium Including Self-Energy Effects, Phys. Rev. Lett. 63, 1719 (1989).
  46. F. Nastos, B. Olejnik, K. Schwarz, and J. E. Sipe, Scissors implementation within length-gauge formulations of the frequency-dependent nonlinear optical response of semiconductors, Phys. Rev. B 72, 045223 (2005).
  47. Yasunobu Inoue, Photocatalytic water splitting by RuO2-loaded metal oxides and nitrides with d0- and d10-related electronic configurations, Energy Environ. Sci. 2, 364 (2009).
  48. L. G. Reznik, A. A. Anikiev, B. S. Umarov, and J. F. Scott, Studies of optical damage in lithium niobate in the presence of thermal gradients, Ferroelectrics 64, 215 (1985).
  49. A. Anikiev, L. G. Reznik, B. S. Umarov, and J. F. Scott, Perturbed polariton spectra in optically damaged LiNbO3, Ferroelectr. Lett. Sect. 3, 89 (1985).
  50. Ajay Dhar and Abhai Mansingh, Optical properties of reduced lithium niobate single crystals, J. Appl. Phys. 68, 5804 (1990).
  51. G. Catalan and J. F. Scott, Physics and applications of bismuth ferrite, Adv. Mater. 21, 2463 (2009).
  52. J. F. Ihlefeld, N. J. Podraza, Z. K. Liu, R. C. Rai, X. Xu, T. Heeg, Y. B. Chen, J. Li, R. W. Collins, J. L. Musfeldt, X. Q. Pan, J. Schubert, R. Ramesh, and D. G. Schlom, Optical band gap of BiFeO3 grown by molecular-beam epitaxy, Appl. Phys. Lett. 92, 142908 (2008).
  53. J. Seidel, D. Y. Fu, S. Y. Yang, E. Alarcon-Llado, J. Q. Wu, R. Ramesh, and J. W. Ager, Efficient Photovoltaic Current Generation at Ferroelectric Domain Walls, Phys. Rev. Lett. 107, 126805 (2011).
  54. W. Ji, K. Yao, and Y. C. Liang, Evidence of bulk photovoltaic effect and large tensor coefficient in ferroelectric BiFeO3 thin films, Phys. Rev. B 84, 094115 (2011).
  55. K. Momma and F. Izumi, VESTA: A three-dimensional visualization system for electronic and structural analysis, J. Appl. Crystallogr. 41, 653 (2008).
  56. Yoshiyuki Inaguma, Kie Tanaka, Takeshi Tsuchiya, Daisuke Mori, Tetsuhiro Katsumata, Tomonori Ohba, Ko-ichi Hiraki, Toshihiro Takahashi, and Hiroyuki Saitoh, Synthesis, structural transformation, thermal stability, valence state, and magnetic and electronic properties of PbNiO3 with perovskite- and LiNbO3-type structures, J. Am. Chem. Soc. 133, 16920 (2011).
  57. K. A. Rabe, M. Dawber, C. Lichtensteiger, C. H. Ahn, and J. M. Triscone, Modern physics of ferroelectrics: Essential background, Top. Appl. Phys. 105, 1 (2007).
  58. J. B. Neaton, C. Ederer, U. V. Waghmare, N. A. Spaldin, and K. M. Rabe, First-principles study of spontaneous polarization in multiferroic BiFeO3, Phys. Rev. B 71, 014113 (2005).
  59. Sergey V. Levchenko and Andrew M. Rappe, Influence of Ferroelectric Polarization on the Equilibrium Stoichiometry of Lithium Niobate (0001) Surfaces, Phys. Rev. Lett. 100, 256101 (2008).
  60. Christoph Baeumer, Diomedes Saldana-Greco, John Mark P. Martirez, Andrew M. Rappe, Moonsub Shim, and Lane W. Martin, Ferroelectrically driven spatial carrier density modulation in graphene, Nat. Commun. 6, 6136 (2015).
  61. X. F. Hao, A. Stroppa, P. Barone, A. Filippetti, C. Franchini, and S. Picozzi, Structural and ferroelectric transitions in magnetic nickelate PbNiO3, New J. Phys. 16, 015030 (2014).
  62. A. W. Sleight and C. T. Prewitt, High-pressure HgTiO3 and HgPbO3: Preparation, characterization, and structure, J. Solid State Chem. 6, 509 (1973).
  63. Yoshiyuki Inaguma, Masashi Yoshida, and Tetsuhiro Katsumata, A polar oxide ZnSnO3 with a LiNbO3-type structure, J. Am. Chem. Soc. 130, 6704 (2008).
  64. Huiyang Gou, Faming Gao, and Jingwu Zhang, Structural identification, electronic and optical properties of ZnSnO3: First principle calculations, Comput. Mater. Sci. 49, 552 (2010).
  65. Takahiro Takei, Rie Haramoto, Qiang Dong, Nobuhiro Kumada, Yoshinori Yonesaki, Nobukazu Kinomura, Takayuki Mano, Shunsuke Nishimoto, Yoshikazu Kameshima, and Michihiro Miyake, Photocatalytic activities of various pentavalent bismuthates under visible light irradiation, J. Solid State Chem. 184, 2017 (2011).
  66. Tarun K. Bera, Joon I. Jang, Jung-Hwan Song, Christos D. Malliakas, Arthur J. Freeman, John B. Ketterson, and Mercouri G. Kanatzidis, Soluble semiconductors AAsSe2 (A=Li, Na) with a direct-band-gap and strong second harmonic generation: A combined experimental and theoretical study, J. Am. Chem. Soc. 132, 3484 (2010).

Outline

Information

Phys. Rev. Applied 4, 054004– Published 18 November, 2015
  • Received 24 August 2015
Article part of CHORUS

© 2015 American Physical Society

Sign In to Your Journals Account

Filter

Filter

Article Lookup

Enter a citation