Lead-Free Double Perovskites: A Review of the Structural, Optoelectronic, Mechanical, and Thermoelectric Properties Derived from First-Principles Calculations, and Materials Design Applicable for Pedagogical Purposes

被引：34

作者：

Obada, David O. ^{[1
,2
,3
,4
]}

Akinpelu, Shittu B. ^{[5
]}

Abolade, Simeon A. ^{[1
]}

Okafor, Emmanuel ^{[6
]}

Ukpong, Aniekan M. ^{[2
,7
]}

Kumar, Syam R. ^{[1
,5
]}

Akande, Akinlolu ^{[1
,5
]}

机构：

[1] Atlantic Technol Univ, Sch Sci, Math Modelling & Intelligent Syst Hlth & Environm, Sligo F91 YW50, Ireland

[2] Univ KwaZulu Natal, Sch Chem & Phys, Theoret & Computat Condensed Matter & Mat Phys Gr, ZA-3201 Pietermaritzburg, South Africa

[3] Ahmadu Bello Univ, Dept Mech Engn, Multifunct Mat Lab, Zaria 810222, Nigeria

[4] Ahmadu Bello Univ, Africa Ctr Excellence New Pedag Engn Educ ACENPEE, Zaria 810222, Nigeria

[5] Atlantic Technol Univ, Modelling & Computat Hlth & Soc MOCHAS, Sligo F91 YW50, Ireland

[6] King Fahd Univ Petr & Minerals, SDAIA KFUPM Joint Res Ctr Artificial Intelligence, Dhahran 31261, Saudi Arabia

[7] Natl Inst Theoret & Computat Sci NITheCS, ZA-3201 Pietermaritzburg, South Africa

来源：

CRYSTALS | 2024年 / 14卷 / 01期

关键词：

double perovskites; power conversion efficiency; lead-free materials; light absorbers; perovskite solar cells; metal halide perovskites; HALIDE DOUBLE PEROVSKITES; INFORMATICS RECENT APPLICATIONS; SOLAR-CELLS; ELECTRONIC-STRUCTURE; OPTICAL-PROPERTIES; BAND-STRUCTURE; CS2AGBIX6; X; BR; CL; EFFICIENT;

D O I：

10.3390/cryst14010086

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

Metal halide perovskite materials have shown significant advancements in their application as light absorbers in perovskite solar cells, with power conversion efficiencies reaching 27%. However, lead-based perovskites pose a concern due to their toxicity and stability issues in moisture, UV radiation, and heat. This has led to a pressing need to explore substitute materials that do not contain lead but maintain the remarkable characteristics of lead-based perovskites. This review article focuses on halide double perovskites characterised by the A2B ' B '' X6 composition, highlighting their structural, optical, thermoelectric, and mechanical capabilities. Additionally, the review evaluates several materials databases to investigate materials suitable for high-throughput first-principles calculations integrated inside density functional theory. The review aims to identify novel perovskite materials, offer a thorough evaluation of the potential benefits and drawbacks associated with this class of materials, and, from the pedagogical standpoint, discover effective instructional frameworks.

引用

页数：26