Ab initio study of structural, electronic, phase diagram, and optical properties of CdSe x Te 1−x semiconducting alloys
Based on the self-consistent ab initio full potential-linearized augmented plane wave method, the structural, electronic, optical, and thermodynamic properties of CdSexTe1−x ternary semiconductor alloys have been investigated. The exchange–correlation potential was calculated using both the generali...
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| Veröffentlicht in: | Journal of materials science 2011-06, Vol.46 (11), p.3855-3861 |
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| creator | Ouendadji, S. Ghemid, S. Bouarissa, N. Meradji, H. El Haj Hassan, F. |
| description | Based on the self-consistent ab initio full potential-linearized augmented plane wave method, the structural, electronic, optical, and thermodynamic properties of CdSexTe1−x ternary semiconductor alloys have been investigated. The exchange–correlation potential was calculated using both the generalized gradient approximation (GGA) by Perdew–Burke–Ernzerhof (PBE) and the GGA by Engel–Vosko (EV-GGA). The ground-state properties are determined for the cubic bulk materials CdSe, CdTe, and their mixed crystals at various concentrations (x = 0.25, 0.5, and 0.75). Deviation of the lattice parameter from Vegard’s law and the bulk modulus from linear concentration dependence has been examined. The microscopic origins of the band-gap bowing parameter have been discussed. Moreover, the refractive index and the optical dielectric constant for CdSexTe1−x are studied using different models. Besides, the thermodynamic stability of the alloys of interest is investigated by means of the miscibility critical temperature. |
| doi_str_mv | 10.1007/s10853-011-5306-1 |
| format | Article |
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The exchange–correlation potential was calculated using both the generalized gradient approximation (GGA) by Perdew–Burke–Ernzerhof (PBE) and the GGA by Engel–Vosko (EV-GGA). The ground-state properties are determined for the cubic bulk materials CdSe, CdTe, and their mixed crystals at various concentrations (x = 0.25, 0.5, and 0.75). Deviation of the lattice parameter from Vegard’s law and the bulk modulus from linear concentration dependence has been examined. The microscopic origins of the band-gap bowing parameter have been discussed. Moreover, the refractive index and the optical dielectric constant for CdSexTe1−x are studied using different models. Besides, the thermodynamic stability of the alloys of interest is investigated by means of the miscibility critical temperature.</description><identifier>ISSN: 0022-2461</identifier><identifier>EISSN: 1573-4803</identifier><identifier>DOI: 10.1007/s10853-011-5306-1</identifier><language>eng</language><publisher>New York: Springer Nature B.V</publisher><subject>Bowing ; Bulk modulus ; Cadmium selenides ; Critical temperature ; Dependence ; Intermetallic compounds ; Linearization ; Materials science ; Miscibility ; Mixed crystals ; Optical properties ; Parameters ; Phase diagrams ; Plane waves ; Refractivity ; Ternary alloys ; Thermodynamic properties</subject><ispartof>Journal of materials science, 2011-06, Vol.46 (11), p.3855-3861</ispartof><rights>Journal of Materials Science is a copyright of Springer, (2011). 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The exchange–correlation potential was calculated using both the generalized gradient approximation (GGA) by Perdew–Burke–Ernzerhof (PBE) and the GGA by Engel–Vosko (EV-GGA). The ground-state properties are determined for the cubic bulk materials CdSe, CdTe, and their mixed crystals at various concentrations (x = 0.25, 0.5, and 0.75). Deviation of the lattice parameter from Vegard’s law and the bulk modulus from linear concentration dependence has been examined. The microscopic origins of the band-gap bowing parameter have been discussed. Moreover, the refractive index and the optical dielectric constant for CdSexTe1−x are studied using different models. Besides, the thermodynamic stability of the alloys of interest is investigated by means of the miscibility critical temperature.</description><subject>Bowing</subject><subject>Bulk modulus</subject><subject>Cadmium selenides</subject><subject>Critical temperature</subject><subject>Dependence</subject><subject>Intermetallic compounds</subject><subject>Linearization</subject><subject>Materials science</subject><subject>Miscibility</subject><subject>Mixed crystals</subject><subject>Optical properties</subject><subject>Parameters</subject><subject>Phase diagrams</subject><subject>Plane waves</subject><subject>Refractivity</subject><subject>Ternary alloys</subject><subject>Thermodynamic properties</subject><issn>0022-2461</issn><issn>1573-4803</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2011</creationdate><recordtype>article</recordtype><sourceid>AFKRA</sourceid><sourceid>BENPR</sourceid><sourceid>CCPQU</sourceid><sourceid>DWQXO</sourceid><recordid>eNotkEtqwzAQQEVpoennAN0Juo1bjWT5swyhPwh00eyFLI9TBcdyJRniG3TdI_YktUlXM4vHm-ERcgfsARjLHwOwQoqEASRSsCyBM7IAmYskLZg4JwvGOE94msEluQphzxiTOYcFGVcVtZ2N1tEQh3qkrpkWP5g4eN0uKbZoonedNUvaf-qAtLZ65_VhSXVXU9dHa3RLe-969NFimAXr-gPpkW6Rwu_3z5EGPFjjunqy2m5Hddu6MdyQi0a3AW__5zXZPj9t16_J5v3lbb3aJAaKIialRoFpg1KmTVGlWEOaCsxNWhquJTRSVBOoRV5jlYEAkXNecQGYZVVdMnFN7k_a6cWvAUNUezf4brqoOJdlLqYoMwUnyngXgsdG9d4etB8VMDUHVqfAagqs5sAKxB8x7m-d</recordid><startdate>201106</startdate><enddate>201106</enddate><creator>Ouendadji, S.</creator><creator>Ghemid, S.</creator><creator>Bouarissa, N.</creator><creator>Meradji, H.</creator><creator>El Haj Hassan, F.</creator><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>8FE</scope><scope>8FG</scope><scope>ABJCF</scope><scope>AFKRA</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>D1I</scope><scope>DWQXO</scope><scope>HCIFZ</scope><scope>KB.</scope><scope>L6V</scope><scope>M7S</scope><scope>PDBOC</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope><scope>PTHSS</scope></search><sort><creationdate>201106</creationdate><title>Ab initio study of structural, electronic, phase diagram, and optical properties of CdSe x Te 1−x semiconducting alloys</title><author>Ouendadji, S. ; 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The exchange–correlation potential was calculated using both the generalized gradient approximation (GGA) by Perdew–Burke–Ernzerhof (PBE) and the GGA by Engel–Vosko (EV-GGA). The ground-state properties are determined for the cubic bulk materials CdSe, CdTe, and their mixed crystals at various concentrations (x = 0.25, 0.5, and 0.75). Deviation of the lattice parameter from Vegard’s law and the bulk modulus from linear concentration dependence has been examined. The microscopic origins of the band-gap bowing parameter have been discussed. Moreover, the refractive index and the optical dielectric constant for CdSexTe1−x are studied using different models. Besides, the thermodynamic stability of the alloys of interest is investigated by means of the miscibility critical temperature.</abstract><cop>New York</cop><pub>Springer Nature B.V</pub><doi>10.1007/s10853-011-5306-1</doi><tpages>7</tpages></addata></record> |
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| subjects | Bowing Bulk modulus Cadmium selenides Critical temperature Dependence Intermetallic compounds Linearization Materials science Miscibility Mixed crystals Optical properties Parameters Phase diagrams Plane waves Refractivity Ternary alloys Thermodynamic properties |
| title | Ab initio study of structural, electronic, phase diagram, and optical properties of CdSe x Te 1−x semiconducting alloys |
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