Optoelectronic properties of XIn2S4 (X = Cd, Mg) thiospinels through highly accurate all-electron FP-LAPW method coupled with modified approximations
We report the structural, electronic and optical properties of the thiospinels XIn2S4 (X = Cd, Mg), using highly accurate all-electron full potential linearized augmented plane wave plus local orbital method. In order to calculate the exchange and correlation energies, the method is coupled with mod...
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| Format: | Article |
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Elsevier Ltd
2015
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| _version_ | 1796860567372169216 |
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| author | Yousaf, Masood Dalhatu, S. A. Murtaza, G. Khenata, R. Sajjad, M. Musa, A. Aliabad, H. A. Rahnamaye Saeed, M. A. |
| author_facet | Yousaf, Masood Dalhatu, S. A. Murtaza, G. Khenata, R. Sajjad, M. Musa, A. Aliabad, H. A. Rahnamaye Saeed, M. A. |
| author_sort | Yousaf, Masood |
| collection | ePrints |
| description | We report the structural, electronic and optical properties of the thiospinels XIn2S4 (X = Cd, Mg), using highly accurate all-electron full potential linearized augmented plane wave plus local orbital method. In order to calculate the exchange and correlation energies, the method is coupled with modified techniques such as GGA+U and mBJ-GGA, which yield improved results as compared to the previous studies. GGA+SOC approximation is also used for the first time on these compounds to examine the spin orbit coupling effect on the band structure. From the analysis of the structural parameters, robust character is predicted for both materials. Energy band structures profiles are fairly the same for GGA, GGA+SOC, GGA+U and mBJ-GGA, confirming the indirect and direct band gap nature of CdIn2S4 and MgIn2S4 materials, respectively. We report the trend of band gap results as: (mBJ-GGA) > (GGA+U) > (GGA) > (GGA+SOC). Localized regions appearing in the valence bands for CdIn2S4 tend to split up nearly by ≈1 eV in the case of GGA+SOC. Many new physical parameters are reported that can be important for the fabrication of optoelectronic devices. Optical spectra namely, dielectric function (DF), refractive index n(ω), extinction coefficient k(ω), reflectivity R(ω), optical conductivity σ(ω), absorption coefficient α(ω) and electron loss function are discussed. Optical's absorption edge is noted to be 1.401 and 1.782 for CdIn2S4 and MgIn2S4, respectively. The prominent peaks in the electron energy spectrum situated between 15 eV and 23 eV for the herein studied materials indicate a transition from metallic to the dielectric character. |
| first_indexed | 2024-03-05T19:43:18Z |
| format | Article |
| id | utm.eprints-58734 |
| institution | Universiti Teknologi Malaysia - ePrints |
| last_indexed | 2024-03-05T19:43:18Z |
| publishDate | 2015 |
| publisher | Elsevier Ltd |
| record_format | dspace |
| spelling | utm.eprints-587342021-12-15T04:34:20Z http://eprints.utm.my/58734/ Optoelectronic properties of XIn2S4 (X = Cd, Mg) thiospinels through highly accurate all-electron FP-LAPW method coupled with modified approximations Yousaf, Masood Dalhatu, S. A. Murtaza, G. Khenata, R. Sajjad, M. Musa, A. Aliabad, H. A. Rahnamaye Saeed, M. A. QC Physics We report the structural, electronic and optical properties of the thiospinels XIn2S4 (X = Cd, Mg), using highly accurate all-electron full potential linearized augmented plane wave plus local orbital method. In order to calculate the exchange and correlation energies, the method is coupled with modified techniques such as GGA+U and mBJ-GGA, which yield improved results as compared to the previous studies. GGA+SOC approximation is also used for the first time on these compounds to examine the spin orbit coupling effect on the band structure. From the analysis of the structural parameters, robust character is predicted for both materials. Energy band structures profiles are fairly the same for GGA, GGA+SOC, GGA+U and mBJ-GGA, confirming the indirect and direct band gap nature of CdIn2S4 and MgIn2S4 materials, respectively. We report the trend of band gap results as: (mBJ-GGA) > (GGA+U) > (GGA) > (GGA+SOC). Localized regions appearing in the valence bands for CdIn2S4 tend to split up nearly by ≈1 eV in the case of GGA+SOC. Many new physical parameters are reported that can be important for the fabrication of optoelectronic devices. Optical spectra namely, dielectric function (DF), refractive index n(ω), extinction coefficient k(ω), reflectivity R(ω), optical conductivity σ(ω), absorption coefficient α(ω) and electron loss function are discussed. Optical's absorption edge is noted to be 1.401 and 1.782 for CdIn2S4 and MgIn2S4, respectively. The prominent peaks in the electron energy spectrum situated between 15 eV and 23 eV for the herein studied materials indicate a transition from metallic to the dielectric character. Elsevier Ltd 2015-03-15 Article PeerReviewed Yousaf, Masood and Dalhatu, S. A. and Murtaza, G. and Khenata, R. and Sajjad, M. and Musa, A. and Aliabad, H. A. Rahnamaye and Saeed, M. A. (2015) Optoelectronic properties of XIn2S4 (X = Cd, Mg) thiospinels through highly accurate all-electron FP-LAPW method coupled with modified approximations. Journal of Alloys and Compounds, 625 . pp. 182-187. ISSN 0925-8388 http://dx.doi.org/10.1016/j.jallcom.2014.11.104 DOI:10.1016/j.jallcom.2014.11.104 |
| spellingShingle | QC Physics Yousaf, Masood Dalhatu, S. A. Murtaza, G. Khenata, R. Sajjad, M. Musa, A. Aliabad, H. A. Rahnamaye Saeed, M. A. Optoelectronic properties of XIn2S4 (X = Cd, Mg) thiospinels through highly accurate all-electron FP-LAPW method coupled with modified approximations |
| title | Optoelectronic properties of XIn2S4 (X = Cd, Mg) thiospinels through highly accurate all-electron FP-LAPW method coupled with modified approximations |
| title_full | Optoelectronic properties of XIn2S4 (X = Cd, Mg) thiospinels through highly accurate all-electron FP-LAPW method coupled with modified approximations |
| title_fullStr | Optoelectronic properties of XIn2S4 (X = Cd, Mg) thiospinels through highly accurate all-electron FP-LAPW method coupled with modified approximations |
| title_full_unstemmed | Optoelectronic properties of XIn2S4 (X = Cd, Mg) thiospinels through highly accurate all-electron FP-LAPW method coupled with modified approximations |
| title_short | Optoelectronic properties of XIn2S4 (X = Cd, Mg) thiospinels through highly accurate all-electron FP-LAPW method coupled with modified approximations |
| title_sort | optoelectronic properties of xin2s4 x cd mg thiospinels through highly accurate all electron fp lapw method coupled with modified approximations |
| topic | QC Physics |
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