A first principles study of p-type defects in LaCrO3. Issue 34 (16th August 2017)

• Record Type: Journal Article
• Authors: Dabaghmanesh, Samira; Sarmadian, Nasrin; Neyts, Erik C.; Partoens, Bart
• Is Part Of: Physical chemistry chemical physics. Volume 19:Issue 34(2017)
• Page Start: 22870
• Page End: 22876
• Publication Date: 2017-08-16
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c7cp03575f
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : The electronic and structural properties of various point defects in LaCrO3 have been investigated using first principles calculations. Abstract : Recently, Sr-doped LaCrO3 has been experimentally introduced as a new p-type transparent conducting oxide. It is demonstrated that substituting Sr for La results in inducing p-type conductivity in LaCrO3 . Performing first principles calculations we study the electronic structure and formation energy of various point defects in LaCrO3 . Our results for the formation energies show that in addition to Sr, two more divalent defects, Ca and Ba, substituting for La in LaCrO3, behave as shallow acceptors in line with previous experimental reports. We further demonstrate that under oxygen-poor growth conditions, these shallow acceptors will be compensated by intrinsic donor-like defects (an oxygen vacancy and Cr on an oxygen site), but in the oxygen-rich growth regime the shallow acceptors have the lowest formation energies between all considered defects and will lead to p-type conductivity.