First principle analysis of lead-free variant perovskites iodides for optical and thermoelectric applications

被引：6

作者：

Flemban, Tahani H. ^{[1
,2
]}

Althib, Hind ^{[1
,2
]}

Bouzgarrou, S. ^{[3
,4
]}

Rouf, Syed Awais ^{[5
]}

Alhossainy, M. H. ^{[6
]}

Aljameel, A., I ^{[7
]}

Mera, Abeer ^{[8
,9
]}

Ashiq, M. G. B. ^{[1
,2
]}

Mahmood, Q. ^{[1
,2
]}

机构：

[1] Imam Abdulrahman Bin Faisal Univ, Basic & Appl Sci Res Ctr, POB 1982, Dammam 31441, Saudi Arabia

[2] Imam Abdulrahman Bin Faisal Univ, Coll Sci, Dept Phys, POB 1982, Dammam 31441, Saudi Arabia

[3] Fac Sci Monastir, Lab Microelect & Instrumentat UR 03 13 04, Ave Environm, Monastir 5000, Tunisia

[4] Qassim Univ, Coll Sci, Dept Phys, PO 64, Buraydah, Saudi Arabia

[5] Univ Educ, Dept Phys, Div Sci & Technol, Lahore, Pakistan

[6] Taibah Univ, Fac Sci, Dept Phys, Medina, Saudi Arabia

[7] Imam Mohammad Ibn Saud Islamic Univ IMSIU, Coll Sci, Dept Phys, Riyadh 11623, Saudi Arabia

[8] Prince Sattam Bin Abdulaziz Univ, Coll Arts & Sci, Phys Dept, Wadi Addawasir 11991, Saudi Arabia

[9] Kafrelsheikh Univ, Fac Sci, Phys Dept, Kafrelsheikh 33516, Egypt

来源：

JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T | 2021年 / 15卷

关键词：

Solar cell applications; Absorption in visible region; Thermoelectric generators; Figure of merit; Density functional theory; BAND-GAP; ELECTRONIC-STRUCTURE; AB-INITIO; EFFICIENCY; EVOLUTION; SIZE; BR; CL;

D O I：

10.1016/j.jmrt.2021.09.154

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The Cesium-based variant perovskites are emerging aspirants for optoelectronic and thermoelectric applications. We have comprehensively studied and executed calculations for the analysis of optical and transport characteristics of new family of variant perovskites Cs2XI6 (X = Ti, Zr, Hf). The structural stability has been confirmed by Goldsmith tolerance factor. Energy band gap calculations revealed a direct band gap for the studied materials, that increases from 1.41 eV to 2.35 eV and 2.92 eV by the replacement of Ti by Zr and Hf. The maximum absorption is found to move from visible to ultraviolet region by replacement of Zr and Hf. This ensures their importance for solar cells. Also, the transport characteristics are evaluated for temperature 0-400 K and chemical potential from -0.15 eV to 0.25 eV. The high thermoelectric efficiency has been reported for Cs2HfI6 from the studied compounds. (C) 2021 The Author(s). Published by Elsevier B.V.

引用

页码：5165 / 5174

页数：10

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