Optical Properties of Zn<sub>2</sub>Mo<sub>3</sub>O<sub>8 </sub>: Combination of Theoretical and Experimental Study

ORAL

Abstract

We study the ground- and excited-state properties of Zn2Mo3O8 using first principles methods based on density functional theory and many body perturbation theory. We find that Zn2Mo3O8 is a indirect gap semiconductor, with a quasiparticle (optical) gap of 3.14 eV (2.34 eV). Our results are in good agreement with experimental data from UV-visible spectroscopy and spectroscopic ellipsometry. We show that the discrepancy between theoretical and experimental results can be attributed to finite temperature effects. The optical gap of this material makes it suitable for absorbing a significant fraction of solar radiation. This combined with piezoelectric response makes this material promising candidate for piezo-phototronics applications.

*This work is supported under the US-India PACE-R for the SERIIUS, funded jointly by the U.S. DOE, [subcontract DE-AC36-08GO28308] and the Govt. of India, through the DST under [subcontract IUSSTF/JCERDC-SERIIUS/2012].

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Presenters

  • Tathagata Biswas

    • Department of Physics, Indian Institute of Science

Authors

  • Tathagata Biswas

    • Department of Physics, Indian Institute of Science

  • Pramod Ravindra

    • Centre for Nano Science and Engineering (CeNSE), Indian Institute of Science

  • Eashwer Athresh

    • Department of Materials Engineering, Indian Institute of Science

  • Rajeev Ranjan

    • Department of Materials Engineering, Indian Institute of Science

  • Sushobhan Avasthi

    • Centre for Nano Science and Engineering (CeNSE), Indian Institute of Science

  • Manish Jain

    • Department of Physics, Indian Institute of Science