Effect of polaronic charge transfer on band alignment at the Cu/TiO2 interface

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McKenna, Keith P.;
(2016)

We present a first principles investigation into the electronic properties of an extended interface between rutile TiO2 and Cu. We show that owing to the highly polarizable nature of TiO2, the interface is unstable to the spontaneous formation of small electron polarons... View more
  • References (62)
    62 references, page 1 of 7

    [1] T. Holstein, Ann. Phys. 8, 343 (1959).

    [2] A. M. Stoneham, IEEE Trans. Dielectr. Electr. Insul. 4, 604 (1997).

    [3] S. Yoon, H. L. Liu, G. Schollerer, S. L. Cooper, P. D. Han, D. A. Payne, S.-W. Cheong, and Z. Fisk, Phys. Rev. B 58, 2795 (1998).

    [4] C. P. Adams, J. W. Lynn, Y. M. Mukovskii, A. A. Arsenov, and D. A. Shulyatev, Phys. Rev. Lett. 85, 3954 (2000).

    [5] O. F. Schirmer, J. Phys.: Condens. Matter 18, R667 (2006).

    [6] N. A. Deskins and M. Dupuis, Phys. Rev. B 75, 195212 (2007).

    [7] S. Wright and R. C. Barklie, J. Appl. Phys. 106, 103917 (2009).

    [8] K. P. McKenna, M. J. Wolf, A. L. Shluger, S. Lany, and A. Zunger, Phys. Rev. Lett. 108, 116403 (2012).

    [9] M. J. Wolf, K. P. McKenna, and A. L. Shluger, J. Phys. Chem. C 116, 25888 (2012).

    [10] S. Yang, A. T. Brant, N. C. Giles, and L. E. Halliburton, Phys. Rev. B 87, 125201 (2013).

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