Strand, J; Chulkov, SK; Watkins, MB; Shluger, AL; (2019) First principles calculations of optical properties for oxygen vacancies in binary metal oxides. The Journal of Chemical Physics , 150 (4) , Article 044702. 10.1063/1.5078682.

Preview

Text Schluger_First principles calculations of optical properties for oxygen vacancies in binary metal oxides_VoR.pdf - Published Version Download (1MB) | Preview

Abstract

Using an advanced computational methodology implemented in CP2K, a non-local PBE0-TC-LRC density functional and the recently implemented linear response formulation of the Time-dependent Density Functional Theory equations, we test the interpretation of the optical absorption and photoluminescence signatures attributed by previous experimental and theoretical studies to O-vacancies in two widely used oxides—cubic MgO and monoclinic (m)-HfO2. The results obtained in large periodic cells including up to 1000 atoms emphasize the importance of accurate predictions of defect-induced lattice distortions. They confirm that optical transitions of O-vacancies in 0, +1, and +2 charge states in MgO all have energies close to 5 eV. We test the models of photoluminescence of O-vacancies proposed in the literature. The photoluminescence of V+2 O centers in m-HfO2 is predicted to peak at 3.7 eV and originate from radiative tunneling transition between a V+1 O center and a self-trapped hole created by the 5.2 eV excitation.

Download activity - last month

Export as CSVXMLJSON

Download activity - last 12 months

Export as JSONXMLCSV

Downloads by country - last 12 months

Export as JSONCSVXML

Archive Staff Only

View Item