Abstract
Earth-abundant quaternary chalcogenides are promising light-harvesting materials in the application of thin-film solar cells. In this work, the ternary cuprous vanadate Cu3VO4 and quaternary compounds Cu2LiVO4 are investigated by using first-principles calculations. The Cu3VO4 is predicted to show the indirect bandgap, which originates from full occupied Cu 3d10 and V 3d0 orbitals with contribution from O 2p states. The quaternary compounds Cu2LiVO4 are predicted to have larger bandgaps than that of Cu3VO4. In addition to the stannite Cu2LiVO4, other Cu2LiVO4 are all indirect bandgap type similar to the Cu3VO4. The calculated optical properties show the absorption capacity in the visible range, indicating that these vanadate compounds could be potential materials in optoelectronic applications.
Similar content being viewed by others
References
Zhou, H., Hsu, W.-C., Duan, H.-S., et al.: CZTS nanocrystals: a promising approach for next generation thin film photovoltaics. Energy Environ. Sci. 6, 2822 (2013). https://doi.org/10.1039/c3ee41627e
Fan, F.-J., Wu, L., Yu, S.-H.: Energetic I–III–VI 2 and I 2 –II–IV–VI 4 nanocrystals: synthesis, photovoltaic and thermoelectric applications. Energy Environ. Sci. 7, 190–208 (2014). https://doi.org/10.1039/C3EE41437J
Bag, S., Gunawan, O., Gokmen, T., et al.: Low band gap liquid-processed CZTSe solar cell with 10.1% efficiency. Energy Environ. Sci. 5, 7060 (2012). https://doi.org/10.1039/c2ee00056c
Wei, H., Ye, Z., Li, M., et al.: Tunable band gap Cu2ZnSnS4xSe4(1 − x) nanocrystals: experimental and first-principles calculations. CrystEngComm 13, 2222 (2011). https://doi.org/10.1039/c0ce00779j
Jackson, P., Hariskos, D., Lotter, E., et al.: New world record efficiency for Cu(In,Ga)Se2 thin‐film solar cells beyond 20%. Prog. Photovolt: Res. Appl. 19, 894–897 (2011). https://doi.org/10.1002/pip.1078
Tablero, C.: Electronic and photon absorber properties of cr-doped Cu 2ZnSnS 4. J. Phys. Chem. C 116, 23224–23230 (2012). https://doi.org/10.1021/jp306283v
Crespo, C.T.: Microscopic optical absorption, analysis, and applications of famatinite Cu3SbS4. J. Phys. Chem. C 120, 7959–7965 (2016). https://doi.org/10.1021/acs.jpcc.6b00316
Sahoo, P.P., Maggard, P.A.: Crystal chemistry, band engineering, and photocatalytic activity of the LiNb3O8-CuNb3O8 solid solution. Inorg. Chem. 52, 4443–4450 (2013). https://doi.org/10.1021/ic302649s
Brik, M.G., Piasecki, M., Kityk, I.V.: Structural, electronic, and optical features of CuAl(S1-xSex)2 solar cell materials. Inorg. Chem. 53, 2645–2651 (2014). https://doi.org/10.1021/ic403030w
Xu, T., Chen, L., Guo, Z., Ma, T.: Strategic improvement of the long-term stability of perovskite materials and perovskite solar cells. Phys. Chem. Chem. Phys. 18, 27026–27050 (2016). https://doi.org/10.1039/C6CP04553G
Yang, J., Wang, D., Zhou, X., Li, C.: A theoretical study on the mechanism of photocatalytic oxygen evolution on BiVO4 in aqueous solution. Chem. A Eur. J. 19, 1320–1326 (2013). https://doi.org/10.1002/chem.201202365
Walsh, A., Yan, Y., Huda, M.N., et al.: Band edge electronic structure of BiVO4: elucidating the role of the Bi s and V d orbitals. Chem. Mater. 21, 547–551 (2009). https://doi.org/10.1021/cm802894z
Cooper, J.K., Gul, S., Toma, F.M., et al.: Electronic structure of monoclinic BiVO4. Chem. Mater. 26, 5365–5373 (2014). https://doi.org/10.1021/cm5025074
Barrier, N., Hervieu, M., Nguyen, N., Raveau, B.: Example of unusual tetrahedral coordination of Cu(I) in oxides: Cu3VO4. Solid State Sci. 10, 137–140 (2008). https://doi.org/10.1016/j.solidstatesciences.2007.09.009
Trimarchi, G., Peng, H., Im, J., et al.: Using design principles to systematically plan the synthesis of hole-conducting transparent oxides: Cu3VO4 and Ag 3VO4 as a case study. Phys. Rev. B Condens. Matter Mater. Phys. 84, 1–14 (2011). https://doi.org/10.1103/PhysRevB.84.165116
Sahoo, P.P., Zoellner, B., Maggard, P.A.: Optical, electronic, and photoelectrochemical properties of the p-type Cu3−x VO 4 semiconductor. J. Mater. Chem. A 3, 4501–4509 (2015). https://doi.org/10.1039/C4TA04876H
Liao, Y., Liu, H., Zhou, W., et al.: Highly oriented low-dimensional tin halide perovskites with enhanced stability and photovoltaic performance. J. Am. Chem. Soc. 139, 6693–6699 (2017). https://doi.org/10.1021/jacs.7b01815
Zhao, X.-G., Yang, D., Sun, Y., et al.: Cu–In halide perovskite solar absorbers. J. Am. Chem. Soc. 139, 6718–6725 (2017). https://doi.org/10.1021/jacs.7b02120
Giannozzi, P., Baroni, S., Bonini, N., et al.: QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J. Phys. Condens. Matter 21, 395502 (2009). https://doi.org/10.1088/0953-8984/21/39/395502
Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996). https://doi.org/10.1103/PhysRevLett.77.3865
Dudarev, S.L., Botton, G.A., Savrasov, S.Y., et al.: Electron-energy-loss spectra and the structural stability of nickel oxide: an LSDA + U study. Phys. Rev. B Condens. Matter Mater. Phys. 57, 1505–1509 (1998). https://doi.org/10.1103/PhysRevB.57.1505
Pack, J.D., Monkhorst, H.J.: “Special points for Brillouin-zone integrations”—a reply. Phys. Rev. B Condens. Matter Mater. Phys. 16, 1748–1749 (1977). https://doi.org/10.1103/PhysRevB.16.1748
Momma, K., Izumi, F.: VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data. J. Appl. Crystallogr. 44, 1272–1276 (2011). https://doi.org/10.1107/S0021889811038970
Rondiya, S., Wadnerkar, N., Jadhav, Y., et al.: Structural, electronic, and optical properties of Cu2NiSnS4: a combined experimental and theoretical study toward photovoltaic applications. Chem. Mater. 29, 3133–3142 (2017). https://doi.org/10.1021/acs.chemmater.7b00149
Acknowledgements
This work was supported by the scientific research start-up fund of Chongqing University of Technology (2017ZD51).
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Zhao, S., Zheng, G. Investigation of electronic and optical properties of quaternary vanadate Cu2LiVO4 by density functional calculations. J Comput Electron 18, 1–5 (2019). https://doi.org/10.1007/s10825-018-1270-1
Published:
Issue Date:
DOI: https://doi.org/10.1007/s10825-018-1270-1