Probing the role of silver and gold based double perovskite halide oxides for optoelectronic and photocatalytic applications

doi:10.1016/j.mssp.2025.109367

IMR OpenIR

	Probing the role of silver and gold based double perovskite halide oxides for optoelectronic and photocatalytic applications
	Rahman, Attaur 1; Abid, Aqsa 2,3; Haneef, Muhammad 1,4; Amin, Bin 5; Elmasry, Yasser 6
通讯作者	Haneef, Muhammad(haneef.theoretician@gmail.com)
	2025-05-01
发表期刊	MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
ISSN	1369-8001
卷号	190 页码:11
摘要	Double perovskite halide oxides have shown great potential in various optoelectronic and photocatalytic applications due to their unique properties. Based on density functional theory (DFT), this study investigates the structural, mechanical, electronic, optical and photocatalytic properties of silver and gold based double perovskite halide oxides Ba2(Ag/Au)IO6. The Full-potential linearized augmented plane wave (FP-LAPW) method is used, executed in WIEN2k simulation code. The calculated structural parameters are in good agreement with the experimental results. Both these perovskite compounds exhibit the face centered cubic structure according to the Goldschmidt tolerance factor to and octahedral factor mu o criteria of cubic structure formation. The negative values of formation enthalpy Hf, the elastic properties, and mechanical properties of these compounds demonstrate their thermodynamic and mechanical stability. The band gap values of 2.30(2.07) eV for Ba2AgIO6(- Ba2AuIO6) compounds are estimated by using Perovskite modified Becke-Johnson potential (P-mBJ) plus Hubbard parameter U, revealed significant agreement with the reported values. The observed reduction in the band gap of Ba2AuIO6 as compared to Ba2AgIO6 is due to the increase in atomic radii of Au over Ag. Furthermore, these compounds possess a direct band gap nature and exhibit promising optical behavior in ultraviolet region. The characteristic optical parameters of these compounds indicate their competency for optoelectronic applications. Moreover, the straddling of standard redox potential within the valence and conduction band edge potentials make them an excellent candidate for hydrogen production from photocatalytic water splitting.
关键词	Double perovskite halide oxides Optoelectronic Photocatalytic applications Density functional theory Mechanical properties Direct band gap
资助者	Deanship of Research and Graduate Studies at King Khalid University
DOI	10.1016/j.mssp.2025.109367
收录类别	SCI
语种	英语
资助项目	Deanship of Research and Graduate Studies at King Khalid University[RGP.2/588/45]
WOS研究方向	Engineering ; Materials Science ; Physics
WOS类目	Engineering, Electrical & Electronic ; Materials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter
WOS记录号	WOS:001424510700001
出版者	ELSEVIER SCI LTD
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/180025
专题	中国科学院金属研究所
通讯作者	Haneef, Muhammad
作者单位	1.Hazara Univ, Dept Phys, Lab Theoret Phys, Mansehra 21300, KP, Pakistan 2.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China 3.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Liaoning, Peoples R China 4.Hazara Univ, Centralized Resource Lab, Lab Radiat & Spect, Mansehra 21300, KP, Pakistan 5.Abbottabad Univ Sci & Technol, Dept Phys, Abbottabad, KP, Pakistan 6.King Khalid Univ, Coll Sci, Dept Math, POB 9004, Abha 61466, Saudi Arabia
推荐引用方式 GB/T 7714	Rahman, Attaur,Abid, Aqsa,Haneef, Muhammad,et al. Probing the role of silver and gold based double perovskite halide oxides for optoelectronic and photocatalytic applications[J]. MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING,2025,190:11.
APA	Rahman, Attaur,Abid, Aqsa,Haneef, Muhammad,Amin, Bin,&Elmasry, Yasser.(2025).Probing the role of silver and gold based double perovskite halide oxides for optoelectronic and photocatalytic applications.MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING,190,11.
MLA	Rahman, Attaur,et al."Probing the role of silver and gold based double perovskite halide oxides for optoelectronic and photocatalytic applications".MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING 190(2025):11.