A DFT approach to correlate the physical characteristics of novel chalcopyrites ASbN<sub>2</sub>(A = Li, Na) for green technology-Reference-Cited by-同舟云学术

A DFT approach to correlate the physical characteristics of novel chalcopyrites ASbN₂(A = Li, Na) for green technology

Published:2024 Issue:8 Volume:14 Page:5617-5626
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Munir Junaid¹^ORCID,Qaid Saif M. H.²,Yousaf Masood³,Moeen ud din ⁴,Ghaithan Hamid M.²^ORCID,Ali Ahmed Abdullah Ahmed⁵,Ain Quratul⁶^ORCID

Affiliation:

1. Department of Physics, Riphah International University, Lahore, Pakistan

2. Department of Physics & Astronomy, College of Sciences, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia

3. Department of Physics, University of Education, Lahore, Pakistan

4. Department of Physics, National Taiwan University, Taipei City, 10617, Taiwan

5. Center for Hybrid Nanostructures (CHyN) and Fachbereich Physik, Universität Hamburg, Hamburg, 20146, Germany

6. Department of Physics, University of Management and Technology, Lahore, Pakistan

Abstract

This research article provides the electronic, structural, mechanical, optical and thermoelectric properties of LiSbN2 and NaSbN2 chalcopyrites using density functional theory implemented in wien2k code.

Funder

Ministry of Education – Kingdom of Saudi Arabi

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/RA/D3RA08109E

Reference50 articles.

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4. First-principles investigations of the mechanically and thermodynamically stable potassium-based double perovskites K2TlAsX6 (X = Cl, Br) for optoelectronic and renewable applications

5. A computational insight into Rb₂ASbX₆ (A=Tl, Cu & X=I, Cl) double perovskites for energy storage and optoelectronic applications

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