High-Mobility Bismuth-based Transparent p-Type Oxide from High-Throughput Material Screening

Amit Bhatia, Geoffroy Hautier, Tan Nilgianskul, Anna Miglio, Jingying Sun, Hyung Joon Kim, Kee Hoon Kim, Shuo Chen, Gian Marco Rignanese, Xavier Gonze, Jin Suntivich

Research output: Contribution to journalArticlepeer-review

94 Citations (Scopus)


The experimental realization of an s-orbital bismuth-based candidate Ba2BiTaO6 (BBT) with strong metal-oxygen s-p hybridization and visible transparency was reported. The first step was to select materials with a low valence band effective mass in all crystallographic directions according to their density functional theory (DFT) band structures. Next, the band gap of the most promising candidates using the GW method was computed and finally evaluated the energy of the valence band maximum vs the vacuum level as an indicator of possible p-type character. The charge density associated with the valence band shows that the Bi s-orbital hybridizes with the O 2p pointing toward the octahedron center while the two other perpendicular O 2p orbitals stay nonbonding. The conduction band on the other hand is of a mixed Bi-Ta-O character and thereby shows less dispersion. To evaluate the optical band gap a transmission measurement was conducted on a BBT thin film using the BBT powder as a pulsed laser deposition (PLD) target for the thin film deposition. Without extrinsic doping, BBT exhibited negligible conductivity in both the pellet and the thin film forms.

Original languageEnglish
Pages (from-to)30-34
Number of pages5
JournalChemistry of Materials
Issue number1
Publication statusPublished - 2016
Externally publishedYes


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