First-principles investigation of structural, electronic, optical, and thermoelectric properties of Li2X (X = Te, Se, S) chalcogenides for energy and optoelectronic applications

First-principles investigation of structural, electronic, optical, and thermoelectric properties of Li2X (X = Te, Se, S) chalcogenides for energy and optoelectronic applications

The structural, electronic, optical, elastic, and thermoelectric properties of Li2X (X = S, Se, Te) chalcogenides were systematically investigated using density functional theory. Volume-energy analysis via Birch-Murnaghan fitting reveals that Li2S exhibits the greatest structural stability. The ban...

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Bibliographic Details
Main Authors: Muhammad Uzair, Rajwali Khan, Ayesha Nawab, Asim Sajjad, Sohail Mumtaz, Nourreddine Sfina, Vineet Tirth, Ali Algahtani, M.D. Alshahrani, Salma Alshehri, Mudasser Husain, Nasir Rahman
Format: Article
Language:English
Published: Elsevier 2025-08-01
Series:Results in Physics
Subjects:
Chalcogenides
DFT
Wein2k
Thermoelectrics
Optical properties
Elastic properties
Online Access:http://www.sciencedirect.com/science/article/pii/S2211379725002281
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