The substitution modulation on Ca site of CaTiO3 for transparent conductive oxides from first principles study

Electronic modulation; Inequivalent substitution; Metallicity; Oxygen vacancy; Phase transition; Theoretical prediction; 'current; Critical concentration; Eco-friendly; First-principle study; Metallicities; Transparent conductive oxides; Universal structures; Physics and Astronomy (all); Physical and Theoretical Chemistry; General Physics and Astronomy

Abstract :

[en] This work targets abundant and eco-friendly CaTiO3 as the host to perform the electronic modulation by inequivalent substitution, to address the current material limitation of transparent conductive oxides (TCOs). Through the effective assistance from universal structure predictor USPEX, a series of investigations around Ca1-xAxTiO3 (A = Na, Ag and Al) (0 ≤ x ≤ 1) is carried out, including phase transitions, the critical concentration of defect compensation, optimal recipes concluded from electronic structure and the ability of carrier transport. This approach attempts to boom the diversity of alternative perovskite-based TCOs, and opens a brand-new perspective to engineer the innovative material design for the sustainable TCOs demand.

Disciplines :

Chemistry
Physics

Author, co-author :

Liang, Yunting ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux ; School of Energy Engineering, Huanghuai University, Zhumadian, China ; State Centre for International Cooperation on Designer Low-carbon & Environmental Materials, Zhengzhou University, Zhengzhou, China

Language :

English

Title :

The substitution modulation on Ca site of CaTiO3 for transparent conductive oxides from first principles study

Publication date :

December 2021

Journal title :

Chemical Physics Letters

ISSN :

0009-2614

Publisher :

Elsevier B.V.

Volume :

784

Pages :

139111

Peer reviewed :

Peer Reviewed verified by ORBi

Additional URL :

https://api.elsevier.com/content/article/PII:S0009261421007946?httpAccept=text/xml

Available on ORBi :

since 03 July 2022

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