Optoelectronic and magnetic properties of Mn-doped indium tin oxide: A first-principles study

Madhvendra Nath Tripathi; Mohammad Saeed Bahramy; Kazuhito Shida; Ryoji Sahara; Hiroshi Mizuseki; Yoshiyuki Kawazoe

doi:10.1063/1.4757036

Optoelectronic and magnetic properties of Mn-doped indium tin oxide: A first-principles study

Madhvendra Nath Tripathi, Mohammad Saeed Bahramy, Kazuhito Shida, Ryoji Sahara, Hiroshi Mizuseki, Yoshiyuki Kawazoe

Research output: Contribution to journal › Article

1 Citation (Scopus)

Abstract

The manganese doped indium tin oxide (ITO) has integrated magnetics, electronics, and optical properties for next generation multifunctional devices. Our first-principles density functional theory (DFT) calculations show that the manganese atom replaces b-site indium atom, located at the second coordination shell of the interstitial oxygen in ITO. It is also found that both anti-ferromagnetic and ferromagnetic behaviors are realizable. The calculated magnetic moment of 3.95 μ _B/Mn as well as the high transmittance of ∼ 80% for a 150 nm thin film of Mn doped ITO is in good agreement with the experimental data. The inclusion of on-site Coulomb repulsion corrections via DFT+U methods turns out to improve the optical behavior of the system. The optical behaviors of this system reveal its suitability for the magneto-opto-electronic applications.

Original language	English
Article number	073105
Journal	Journal of Applied Physics
Volume	112
Issue number	7
DOIs	https://doi.org/10.1063/1.4757036
Publication status	Published - 2012 Oct 1

ASJC Scopus subject areas

Physics and Astronomy(all)

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Nath Tripathi, M., Saeed Bahramy, M., Shida, K., Sahara, R., Mizuseki, H., & Kawazoe, Y. (2012). Optoelectronic and magnetic properties of Mn-doped indium tin oxide: A first-principles study. Journal of Applied Physics, 112(7), [073105]. https://doi.org/10.1063/1.4757036

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abstract = "The manganese doped indium tin oxide (ITO) has integrated magnetics, electronics, and optical properties for next generation multifunctional devices. Our first-principles density functional theory (DFT) calculations show that the manganese atom replaces b-site indium atom, located at the second coordination shell of the interstitial oxygen in ITO. It is also found that both anti-ferromagnetic and ferromagnetic behaviors are realizable. The calculated magnetic moment of 3.95 μ B/Mn as well as the high transmittance of ∼ 80% for a 150 nm thin film of Mn doped ITO is in good agreement with the experimental data. The inclusion of on-site Coulomb repulsion corrections via DFT+U methods turns out to improve the optical behavior of the system. The optical behaviors of this system reveal its suitability for the magneto-opto-electronic applications.",

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AU - Nath Tripathi, Madhvendra

AU - Saeed Bahramy, Mohammad

AU - Shida, Kazuhito

AU - Sahara, Ryoji

AU - Mizuseki, Hiroshi

AU - Kawazoe, Yoshiyuki

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