Ab-initio Calculation of Optoelectronic and Structural Properties of Cubic Lithium Oxide (Li$_{2}$O).

ORAL

Abstract

Using the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF), we performed ab-initio, density functional theory (DFT) calculations of optoelectronic, transport, and bulk properties of Li$_{2}$S. In so doing, we avoid ``band gap'' and problems plaguing many DET calculations [AIP Advances 4, 127104 (2014)]. We employed a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO). With the BZW-EF method, our results possess the full, physical content of DFT and agree with available, corresponding experimental ones. In particular, we found a room temperature indirect band gap of 6.659 eV that compares favorably with experimental values ranging from 5 to 7.99 eV. We also calculated total and partial density of states (DOS and PDOS), effective masses of charge carriers, the equilibrium lattice constant, and the bulk modulus. Acknowledgments: This work was funded in part by the National Science Foundation (NSF) and the Louisiana Board of Regents, through LASiGMA [Award Nos. EPS- 1003897, NSF (2010-15)-RII-SUBR] and NSF HRD-1002541, the US Department of Energy -- National, Nuclear Security Administration (NNSA) (Award Nos. DE-NA0001861 and DE- NA0002630), LaSPACE, and LONI-SUBR.

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Authors

  • Joshua Ziegler

    Department of Physics, Case Western Reserve University, Cleveland, OH 44106,USA, Department of Physics Case Western Reserve University, Cleveland, OH 44106, USA.

  • Daniel Polin

    Department of Physics, New York University, New York City, NY 10003,USA, Department of Physics New York University, New York, NY 10003, USA

  • Yuriy Malozovsky

    Department of Physics, Southern University and A&M College, Baton Rouge, LA 70813, USA, Department of Physics Southern, University and A&M College, Baton Rouge, LA 70813, USA, Department of Physics, Southern University and A&M College, Baton Rouge, LA 70813

  • Diola Bagayoko

    Department of Physics, Southern University and A&M College, Baton Rouge, LA 70813, USA, Department of Physics Southern, University and A&M College, Baton Rouge, LA 70813, USA, Department of Physics Southern University and A&M College, Baton Rouge, LA 70813, USA., Department of Physics, Southern University and A&M College, Baton Rouge, LA 70813, Department of Physics Southern University and A&M College, Baton Rouge, LA 70813, USA, Department of Mathematics, Physics, and Science and Mathematics Education (MP-SMED) Southern University and A&M College, Baton Rouge, LA 70813, USA