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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Elsevier
2025-08-01
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| Series: | Results in Physics |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379725002281 |
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| author | 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 |
| author_facet | 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 |
| author_sort | Muhammad Uzair |
| collection | DOAJ |
| description | 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 bandgaps decrease from Li2S (∼3.2 eV) to Li2Se (∼1.8 eV) and Li2Te (∼1.0 eV), correlating with lattice constants and chalcogen mass. Li2Te’s narrow direct bandgap and strong hybridization suggest thermoelectric potential, while Li2Se is promising for optoelectronics. Li2S, with a wide bandgap and high ionic conductivity, is ideal for optical and solid-state electrolyte applications. Elastic analysis shows Li2Se is the stiffest and most ductile, while Li2Te and Li2S show greater anisotropy. Optical results confirm that heavier chalcogens enhance reflectivity and metallicity, whereas lighter ones promote insulating behavior. These findings demonstrate the tunability of Li2X compounds for diverse energy and electronic applications. |
| format | Article |
| id | doaj-art-5ef6cf3c16c24b39a0bd99b5ab30de6f |
| institution | DOAJ |
| issn | 2211-3797 |
| language | English |
| publishDate | 2025-08-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj-art-5ef6cf3c16c24b39a0bd99b5ab30de6f2025-08-20T03:23:29ZengElsevierResults in Physics2211-37972025-08-017510833410.1016/j.rinp.2025.108334First-principles investigation of structural, electronic, optical, and thermoelectric properties of Li2X (X = Te, Se, S) chalcogenides for energy and optoelectronic applicationsMuhammad Uzair0Rajwali Khan1Ayesha Nawab2Asim Sajjad3Sohail Mumtaz4Nourreddine Sfina5Vineet Tirth6Ali Algahtani7M.D. Alshahrani8Salma Alshehri9Mudasser Husain10Nasir Rahman11Department of Physics, University of Peshawar, Peshawar 25120, Pakistan; Corresponding authors.National Water and Energy Center, United Arab Emirates University, Al Ain 15551, United Arab Emirates; Corresponding authors.Department of Physics, University of Peshawar, Peshawar 25120, PakistanDepartment of Physics, University of Peshawar, Peshawar 25120, PakistanHazara University, Mansehra, PakistanCollege of Sciences and Arts in Mahayel Asir, Department of Physics, King Khalid University, Abha, Kingdom of Saudi ArabiaMechanical Engineering Department, College of Engineering, King Khalid University, Abha 61421 Asir, Kingdom of Saudi Arabia; Centre for Engineering and Technology Innovations, King Khalid University, Abha 61421 Asir, Kingdom of Saudi ArabiaMechanical Engineering Department, College of Engineering, King Khalid University, Abha 61421 Asir, Kingdom of Saudi Arabia; Research Center for Advanced Materials Science (RCAMS), King Khalid University, Guraiger, Abha 61413 Asir, Kingdom of Saudi ArabiaDepartment of Physics, College of Science, University of Bisha, P.O. Box 511, Bisha 61922, Kingdom of Saudi ArabiaDepartment of Physics, College of Science, University of Bisha, P.O. Box 511, Bisha 61922, Kingdom of Saudi ArabiaState Key Laboratory for Mesoscopic Physics and Department of Physics Peking University Beijing 100871, PR ChinaDepartment of Physics, University of Lakki Marwat, Lakki Marwat 28420 KPK, PakistanThe 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 bandgaps decrease from Li2S (∼3.2 eV) to Li2Se (∼1.8 eV) and Li2Te (∼1.0 eV), correlating with lattice constants and chalcogen mass. Li2Te’s narrow direct bandgap and strong hybridization suggest thermoelectric potential, while Li2Se is promising for optoelectronics. Li2S, with a wide bandgap and high ionic conductivity, is ideal for optical and solid-state electrolyte applications. Elastic analysis shows Li2Se is the stiffest and most ductile, while Li2Te and Li2S show greater anisotropy. Optical results confirm that heavier chalcogens enhance reflectivity and metallicity, whereas lighter ones promote insulating behavior. These findings demonstrate the tunability of Li2X compounds for diverse energy and electronic applications.http://www.sciencedirect.com/science/article/pii/S2211379725002281ChalcogenidesDFTWein2kThermoelectricsOptical propertiesElastic properties |
| spellingShingle | 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 First-principles investigation of structural, electronic, optical, and thermoelectric properties of Li2X (X = Te, Se, S) chalcogenides for energy and optoelectronic applications Results in Physics Chalcogenides DFT Wein2k Thermoelectrics Optical properties Elastic properties |
| title | First-principles investigation of structural, electronic, optical, and thermoelectric properties of Li2X (X = Te, Se, S) chalcogenides for energy and optoelectronic applications |
| title_full | First-principles investigation of structural, electronic, optical, and thermoelectric properties of Li2X (X = Te, Se, S) chalcogenides for energy and optoelectronic applications |
| title_fullStr | First-principles investigation of structural, electronic, optical, and thermoelectric properties of Li2X (X = Te, Se, S) chalcogenides for energy and optoelectronic applications |
| title_full_unstemmed | First-principles investigation of structural, electronic, optical, and thermoelectric properties of Li2X (X = Te, Se, S) chalcogenides for energy and optoelectronic applications |
| title_short | First-principles investigation of structural, electronic, optical, and thermoelectric properties of Li2X (X = Te, Se, S) chalcogenides for energy and optoelectronic applications |
| title_sort | first principles investigation of structural electronic optical and thermoelectric properties of li2x x te se s chalcogenides for energy and optoelectronic applications |
| topic | Chalcogenides DFT Wein2k Thermoelectrics Optical properties Elastic properties |
| url | http://www.sciencedirect.com/science/article/pii/S2211379725002281 |
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