Investigation of the structural, electronic, thermoelectric and optoelectronic properties of bulk BiSb $$(Te_{1-x}Se_x)_3$$ ( T e 1 - x S e x ) 3 alloys: DFT approach
Abstract This work investigates the structural, electronic, thermoelectric, and optoelectric properties of a solid solution of BiSb( $$Te_{1-x}Se_x)_3$$ T e 1 - x S e x ) 3 . The properties of this alloy were calculated using Density Functional Theory within the GGA and TB-mBJ for the exchange-corre...
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Springer
2025-08-01
|
| Series: | Discover Materials |
| Subjects: | |
| Online Access: | https://doi.org/10.1007/s43939-025-00265-z |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1849225879408869376 |
|---|---|
| author | Oghenekevwe Timothy Uto Meryem Ziati Muyiwa Kehinde Bamgbose Hamid Ez-Zahraouy |
| author_facet | Oghenekevwe Timothy Uto Meryem Ziati Muyiwa Kehinde Bamgbose Hamid Ez-Zahraouy |
| author_sort | Oghenekevwe Timothy Uto |
| collection | DOAJ |
| description | Abstract This work investigates the structural, electronic, thermoelectric, and optoelectric properties of a solid solution of BiSb( $$Te_{1-x}Se_x)_3$$ T e 1 - x S e x ) 3 . The properties of this alloy were calculated using Density Functional Theory within the GGA and TB-mBJ for the exchange-correlation potential. The formation energy, bulk modulus, band structure, density of states (DOS), energy band gap, real and imaginary dielectric constants, absorption coefficient, Seebeck coefficient, electrical conductivity, thermal conductivity, and figure of merit are obtained. The calculated formation energies confirm the stability and potential synthesis of these alloys. The band gap in the band structure and DOS shows that the alloys are semiconductors. The band curvatures of these alloys reveal a mixture of heavy and light effective masses, accounting for the good thermoelectric behaviour observed. Notably, BiSb $$(Te_{0.25}Se_{0.75})_3$$ ( T e 0.25 S e 0.75 ) 3 exhibits a figure of merit (ZT) of 1.10 at 900 K for n-type doping-additionally. The results obtained in this work indicate that BiSb $$(Te_{1-x}Se_x)_3$$ ( T e 1 - x S e x ) 3 is a promising candidate for optoelectronic and thermoelectric applications. |
| format | Article |
| id | doaj-art-ecd352f686b5423dab2fece7d7d6f07e |
| institution | Kabale University |
| issn | 2730-7727 |
| language | English |
| publishDate | 2025-08-01 |
| publisher | Springer |
| record_format | Article |
| series | Discover Materials |
| spelling | doaj-art-ecd352f686b5423dab2fece7d7d6f07e2025-08-24T11:56:54ZengSpringerDiscover Materials2730-77272025-08-015111510.1007/s43939-025-00265-zInvestigation of the structural, electronic, thermoelectric and optoelectronic properties of bulk BiSb $$(Te_{1-x}Se_x)_3$$ ( T e 1 - x S e x ) 3 alloys: DFT approachOghenekevwe Timothy Uto0Meryem Ziati1Muyiwa Kehinde Bamgbose2Hamid Ez-Zahraouy3Department of Physics, School of Arts and Sciences, University of The GambiaDepartment of Physics, Laboratory of Condensed Matter and Interdisciplinary Sciences, Faculty of Sciences, Mohammed V UniversityDepartment of Physics, Lagos State UniversityDepartment of Physics, Laboratory of Condensed Matter and Interdisciplinary Sciences, Faculty of Sciences, Mohammed V UniversityAbstract This work investigates the structural, electronic, thermoelectric, and optoelectric properties of a solid solution of BiSb( $$Te_{1-x}Se_x)_3$$ T e 1 - x S e x ) 3 . The properties of this alloy were calculated using Density Functional Theory within the GGA and TB-mBJ for the exchange-correlation potential. The formation energy, bulk modulus, band structure, density of states (DOS), energy band gap, real and imaginary dielectric constants, absorption coefficient, Seebeck coefficient, electrical conductivity, thermal conductivity, and figure of merit are obtained. The calculated formation energies confirm the stability and potential synthesis of these alloys. The band gap in the band structure and DOS shows that the alloys are semiconductors. The band curvatures of these alloys reveal a mixture of heavy and light effective masses, accounting for the good thermoelectric behaviour observed. Notably, BiSb $$(Te_{0.25}Se_{0.75})_3$$ ( T e 0.25 S e 0.75 ) 3 exhibits a figure of merit (ZT) of 1.10 at 900 K for n-type doping-additionally. The results obtained in this work indicate that BiSb $$(Te_{1-x}Se_x)_3$$ ( T e 1 - x S e x ) 3 is a promising candidate for optoelectronic and thermoelectric applications.https://doi.org/10.1007/s43939-025-00265-zTEElectronic band structureFormation energyOptical properties |
| spellingShingle | Oghenekevwe Timothy Uto Meryem Ziati Muyiwa Kehinde Bamgbose Hamid Ez-Zahraouy Investigation of the structural, electronic, thermoelectric and optoelectronic properties of bulk BiSb $$(Te_{1-x}Se_x)_3$$ ( T e 1 - x S e x ) 3 alloys: DFT approach Discover Materials TE Electronic band structure Formation energy Optical properties |
| title | Investigation of the structural, electronic, thermoelectric and optoelectronic properties of bulk BiSb $$(Te_{1-x}Se_x)_3$$ ( T e 1 - x S e x ) 3 alloys: DFT approach |
| title_full | Investigation of the structural, electronic, thermoelectric and optoelectronic properties of bulk BiSb $$(Te_{1-x}Se_x)_3$$ ( T e 1 - x S e x ) 3 alloys: DFT approach |
| title_fullStr | Investigation of the structural, electronic, thermoelectric and optoelectronic properties of bulk BiSb $$(Te_{1-x}Se_x)_3$$ ( T e 1 - x S e x ) 3 alloys: DFT approach |
| title_full_unstemmed | Investigation of the structural, electronic, thermoelectric and optoelectronic properties of bulk BiSb $$(Te_{1-x}Se_x)_3$$ ( T e 1 - x S e x ) 3 alloys: DFT approach |
| title_short | Investigation of the structural, electronic, thermoelectric and optoelectronic properties of bulk BiSb $$(Te_{1-x}Se_x)_3$$ ( T e 1 - x S e x ) 3 alloys: DFT approach |
| title_sort | investigation of the structural electronic thermoelectric and optoelectronic properties of bulk bisb te 1 x se x 3 t e 1 x s e x 3 alloys dft approach |
| topic | TE Electronic band structure Formation energy Optical properties |
| url | https://doi.org/10.1007/s43939-025-00265-z |
| work_keys_str_mv | AT oghenekevwetimothyuto investigationofthestructuralelectronicthermoelectricandoptoelectronicpropertiesofbulkbisbte1xsex3te1xsex3alloysdftapproach AT meryemziati investigationofthestructuralelectronicthermoelectricandoptoelectronicpropertiesofbulkbisbte1xsex3te1xsex3alloysdftapproach AT muyiwakehindebamgbose investigationofthestructuralelectronicthermoelectricandoptoelectronicpropertiesofbulkbisbte1xsex3te1xsex3alloysdftapproach AT hamidezzahraouy investigationofthestructuralelectronicthermoelectricandoptoelectronicpropertiesofbulkbisbte1xsex3te1xsex3alloysdftapproach |