Electronic, magnetic, and optical properties of Mn doped SnO2 using Tran-Blaha’s modified Becke Johnson exchange potential study-A first principle study

Shreshta Badireddy; Venkata Sai Naga Harika Bulusu; R. Mahesh; Anand P.; P. Venugopal Reddy

doi:10.1117/12.2569766

22 August 2020 Electronic, magnetic, and optical properties of Mn doped SnO₂ using Tran-Blaha’s modified Becke-Johnson exchange potential study-A first principle study

Shreshta Badireddy, Venkata Sai Naga Harika Bulusu, R. Mahesh, Anand P., P. Venugopal Reddy

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Proceedings Volume 11503, Infrared Sensors, Devices, and Applications X; 1150312 (2020) https://doi.org/10.1117/12.2569766
Event: SPIE Optical Engineering + Applications, 2020, Online Only

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Abstract

Wide band gap semiconductors such as TiO2, ZnO, and SnO2 etc., have attracted considerable research interest for their possible applications in emerging areas like Spintronics, photovoltaic and photocatalytic devices . Most important feature of doping is to achieve the room temperature ferromagnetism without altering the host semiconducting nature. SnO2 is one of the wide band gap semiconductor with rutile structure widely used in solar cells, transparent electrodes, gas sensors, LED, touch sensitive screens and transistors . Theoretical study was carried out in Mn doped rutile SnO2 using recently implemented Tran and Blaha's modified Becke-Johnson exchange potential model (TB-mBJ). The routine density functional theory calculations based on local density approximation (LDA) and generalized gradient approximation (GGA) underestimated the band gap of strongly correlated systems whereas TBmBJ exchange potential model was found to predict band structures and properties accurately.

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Shreshta Badireddy, Venkata Sai Naga Harika Bulusu, R. Mahesh, Anand P., and P. Venugopal Reddy "Electronic, magnetic, and optical properties of Mn doped SnO₂ using Tran-Blaha’s modified Becke-Johnson exchange potential study-A first principle study", Proc. SPIE 11503, Infrared Sensors, Devices, and Applications X, 1150312 (22 August 2020); https://doi.org/10.1117/12.2569766

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