期刊
JOURNAL OF ALLOYS AND COMPOUNDS
卷 625, 期 -, 页码 182-187出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2014.11.104
关键词
Ab initio calculations; Semiconductors; Band-structure; Optical properties; Thiospinels
资金
- Ministry of Higher Education (MOHE) Malaysia
- Universiti Teknologi Malaysia (UTM) Skudai, Johor, Malaysia [Q.J130000.2526.02H93/-03H78]
- National Plan for Science, Technology and Innovation [11-NAN1465-02]
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 approximate to 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(omega), extinction coefficient k(omega), reflectivity R(omega), optical conductivity sigma(omega), absorption coefficient alpha(omega) 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. (C) 2014 Elsevier B.V. All rights reserved.
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