Computational prediction and experimental realization of earth-abundant transparent conducting oxide Ga-doped ZnSb2O6

DOI: 10.1021/acsenergylett.2c01961

Authors: Adam J. Jackson (Science and Technology Facilities Council,) , Benjamin J. Parrett (University College London; Diamond Light Source) , Joe Willis (University College London; Diamond Light Source) , Alex M. Ganose (Imperial College London) , W. W. Winnie Leung (University College London) , Yuhan Liu (University College London) , Benjamin A. D. Williamson (Norwegian University of Science and Technology (NTNU)) , Timur K. Kim (Diamond Light Source) , Moritz Hoesch (University College London; Diamond Light Source) , Larissa S. I. Veiga (University College London; Diamond Light Source) , Raman Kalra (University College London) , Jens Neu (Yale University) , Charles A. Schmuttenmaer , Tien-Lin Lee (Diamond Light Source) , Anna Regoutz (University College London; Diamond Light Source) , Tung-Chun Lee (University College London) , Tim D. Veal (University of Liverpool) , Robert G. Palgrave (University College London) , Robin Perry (University College London; ISIS Pulsed Neutron and Muon Source) , David O. Scanlon (University College London)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Acs Energy Letters

State: Published (Approved)
Published: October 2022
Diamond Proposal Number(s): 24449

Abstract: Transparent conducting oxides have become ubiquitous in modern optoelectronics. However, the number of oxides that are transparent to visible light and have the metallic-like conductivity necessary for applications is limited to a handful of systems that have been known for the past 40 years. In this work, we use hybrid density functional theory and defect chemistry analysis to demonstrate that tri-rutile zinc antimonate, ZnSb2O6, is an ideal transparent conducting oxide and to identify gallium as the optimal dopant to yield high conductivity and transparency. To validate our computational predictions, we have synthesized both powder samples and single crystals of Ga-doped ZnSb2O6 which conclusively show behavior consistent with a degenerate transparent conducting oxide. This study demonstrates the possibility of a family of Sb(V)-containing oxides for transparent conducting oxide and power electronics applications.

Journal Keywords: Crystal structure; Defects; Electrical conductivity; Mobility; Scattering

Subject Areas: Materials, Physics, Chemistry


Instruments: I09-Surface and Interface Structural Analysis

Other Facilities: ISIS

Added On: 12/10/2022 09:15

Documents:
acsenergylett.2c01961.pdf

Discipline Tags:

Surfaces Physics Physical Chemistry Electronics Energy Materials Chemistry Materials Science interfaces and thin films

Technical Tags:

Spectroscopy X-ray Photoelectron Spectroscopy (XPS) Hard X-ray Photoelectron Spectroscopy (HAXPES)