Ab-initio calculation of band positions for transition metal oxides reveals potential materials for photoelectrochemistry

Maytal Caspary Toroker, Dalal Kanan, Nima Alidoust, Leah Isseroff, Peilin Liao, Emily A. Carter

Research output: Contribution to journalConference articlepeer-review

Abstract

The position of the band edges is an essential property that characterizes a material's capability to function in a solar energy conversion device. Particularly, the placement of the valence band maximum and conduction band minimum must be in proximity to reduction-oxidation potentials of reactions taking place in a photoelectrochemical cell. We present calculations of the band edge positions of transition metal oxides and discuss the feasibility of using these materials in cells that produce fuel, including hydrogen and methanol. The valence band maximum is determined within the framework of periodic hybrid density functional theory and the conduction band minimum is found by adding the quasiparticle gap obtained from a non-self-consistent GW calculation built upon hybrid DFT input. The calculations are demonstrated on several materials including wüstite, hematite, cuprous (D) oxide, as well as manganese oxide and nickel oxide alloyed with zinc oxide.

Original languageEnglish (US)
JournalACS National Meeting Book of Abstracts
StatePublished - Aug 25 2011
Event241st ACS National Meeting and Exposition - Anaheim, CA, United States
Duration: Mar 27 2011Mar 31 2011

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)

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