Structural, electronic, and optical properties of bulk VxMo1−xS2ySe2(1−y) materials: A first-principle calculations
Using first-principle DFT calculations (Quantum Espresso), we analyze the structural, electronic, and optical properties of hexagonal V0.5Mo0.5S2ySe2(1−y) alloys (y = 0, 0.25, 0.5, and 0.75). Phonon spectra confirm structural stability, with V/S doping reducing bond lengths, angles, and lattice cons...
Saved in:
| Main Authors: | , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2025-05-01
|
| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0266337 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1850249595859238912 |
|---|---|
| author | Melak Birara Dagnaw Abebe Belay Gemta Kunsa Haho Habura Fekadu Tolessa Maremi Dereje Gelanu Dadi Tesfaye Feyisa Hurisa Gemechis Mathewos Fite Manza Zityab Kasiab |
| author_facet | Melak Birara Dagnaw Abebe Belay Gemta Kunsa Haho Habura Fekadu Tolessa Maremi Dereje Gelanu Dadi Tesfaye Feyisa Hurisa Gemechis Mathewos Fite Manza Zityab Kasiab |
| author_sort | Melak Birara Dagnaw |
| collection | DOAJ |
| description | Using first-principle DFT calculations (Quantum Espresso), we analyze the structural, electronic, and optical properties of hexagonal V0.5Mo0.5S2ySe2(1−y) alloys (y = 0, 0.25, 0.5, and 0.75). Phonon spectra confirm structural stability, with V/S doping reducing bond lengths, angles, and lattice constants vs pure 2H–MoSe2. Vanadium doping induces a semiconductor-to-metal transition, with GGA (GGA+U) bandgaps of 0.976 (1.156) eV for pristine and 0.326 (1.046) eV for V-doped systems. Increasing sulfur content (fixed x = 0.5) further drives this metallic transition. TD-DFPT-calculated optical properties reveal low extinction coefficients/refractive indices and high reflectivity, suggesting anti-reflective/optical coating applications. The loss function shows redshift at y = 0 but blueshifts at y ≥ 0.25. These tunable properties make the alloys promising for nanoelectronics, IR photodetectors, and optoelectronics. |
| format | Article |
| id | doaj-art-986e4cfa0caf481aab6587efc13322e3 |
| institution | OA Journals |
| issn | 2158-3226 |
| language | English |
| publishDate | 2025-05-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj-art-986e4cfa0caf481aab6587efc13322e32025-08-20T01:58:28ZengAIP Publishing LLCAIP Advances2158-32262025-05-01155055219055219-1310.1063/5.0266337Structural, electronic, and optical properties of bulk VxMo1−xS2ySe2(1−y) materials: A first-principle calculationsMelak Birara Dagnaw0Abebe Belay Gemta1Kunsa Haho Habura2Fekadu Tolessa Maremi3Dereje Gelanu Dadi4Tesfaye Feyisa Hurisa5Gemechis Mathewos Fite6Manza Zityab Kasiab7Department of Applied Physics, College of Applied Natural Science,Adama Science and Technology University, P.O. Box, 1888 Adama, EthiopiaDepartment of Applied Physics, College of Applied Natural Science,Adama Science and Technology University, P.O. Box, 1888 Adama, EthiopiaDepartment of Physics, College of Natural and Computational Science, Arba Minch University, P.O. Box 21, Arba Minch, EthiopiaDepartment of Applied Physics, College of Applied Natural Science,Adama Science and Technology University, P.O. Box, 1888 Adama, EthiopiaDepartment of Applied Physics, College of Applied Natural Science,Adama Science and Technology University, P.O. Box, 1888 Adama, EthiopiaDepartment of Applied Physics, College of Applied Natural Science,Adama Science and Technology University, P.O. Box, 1888 Adama, EthiopiaDepartment of Applied Physics, College of Applied Natural Science,Adama Science and Technology University, P.O. Box, 1888 Adama, EthiopiaDepartment of Applied Physics, College of Applied Natural Science,Adama Science and Technology University, P.O. Box, 1888 Adama, EthiopiaUsing first-principle DFT calculations (Quantum Espresso), we analyze the structural, electronic, and optical properties of hexagonal V0.5Mo0.5S2ySe2(1−y) alloys (y = 0, 0.25, 0.5, and 0.75). Phonon spectra confirm structural stability, with V/S doping reducing bond lengths, angles, and lattice constants vs pure 2H–MoSe2. Vanadium doping induces a semiconductor-to-metal transition, with GGA (GGA+U) bandgaps of 0.976 (1.156) eV for pristine and 0.326 (1.046) eV for V-doped systems. Increasing sulfur content (fixed x = 0.5) further drives this metallic transition. TD-DFPT-calculated optical properties reveal low extinction coefficients/refractive indices and high reflectivity, suggesting anti-reflective/optical coating applications. The loss function shows redshift at y = 0 but blueshifts at y ≥ 0.25. These tunable properties make the alloys promising for nanoelectronics, IR photodetectors, and optoelectronics.http://dx.doi.org/10.1063/5.0266337 |
| spellingShingle | Melak Birara Dagnaw Abebe Belay Gemta Kunsa Haho Habura Fekadu Tolessa Maremi Dereje Gelanu Dadi Tesfaye Feyisa Hurisa Gemechis Mathewos Fite Manza Zityab Kasiab Structural, electronic, and optical properties of bulk VxMo1−xS2ySe2(1−y) materials: A first-principle calculations AIP Advances |
| title | Structural, electronic, and optical properties of bulk VxMo1−xS2ySe2(1−y) materials: A first-principle calculations |
| title_full | Structural, electronic, and optical properties of bulk VxMo1−xS2ySe2(1−y) materials: A first-principle calculations |
| title_fullStr | Structural, electronic, and optical properties of bulk VxMo1−xS2ySe2(1−y) materials: A first-principle calculations |
| title_full_unstemmed | Structural, electronic, and optical properties of bulk VxMo1−xS2ySe2(1−y) materials: A first-principle calculations |
| title_short | Structural, electronic, and optical properties of bulk VxMo1−xS2ySe2(1−y) materials: A first-principle calculations |
| title_sort | structural electronic and optical properties of bulk vxmo1 xs2yse2 1 y materials a first principle calculations |
| url | http://dx.doi.org/10.1063/5.0266337 |
| work_keys_str_mv | AT melakbiraradagnaw structuralelectronicandopticalpropertiesofbulkvxmo1xs2yse21ymaterialsafirstprinciplecalculations AT abebebelaygemta structuralelectronicandopticalpropertiesofbulkvxmo1xs2yse21ymaterialsafirstprinciplecalculations AT kunsahahohabura structuralelectronicandopticalpropertiesofbulkvxmo1xs2yse21ymaterialsafirstprinciplecalculations AT fekadutolessamaremi structuralelectronicandopticalpropertiesofbulkvxmo1xs2yse21ymaterialsafirstprinciplecalculations AT derejegelanudadi structuralelectronicandopticalpropertiesofbulkvxmo1xs2yse21ymaterialsafirstprinciplecalculations AT tesfayefeyisahurisa structuralelectronicandopticalpropertiesofbulkvxmo1xs2yse21ymaterialsafirstprinciplecalculations AT gemechismathewosfite structuralelectronicandopticalpropertiesofbulkvxmo1xs2yse21ymaterialsafirstprinciplecalculations AT manzazityabkasiab structuralelectronicandopticalpropertiesofbulkvxmo1xs2yse21ymaterialsafirstprinciplecalculations |