Modified Becke–Johnson potential inspired electronic and optical properties of memory storage materials PbSb2Te4 and SnSb2Te4

• Published in: Journal of materials science Vol. 52; no. 1; pp. 346 - 352
• Main Authors: Talreja, Sonal, Ahuja, B. L.
• Format: Journal Article
• Language: English
• Published: New York Springer US 2017; Springer Nature B.V
• Subjects: Band theory; Characterization and Evaluation of Materials; Chemistry and Materials Science; Classical Mechanics; Computer storage devices; Crystallography and Scattering Methods; Density functional theory; Energy bands; Materials Science; Memory devices; Optical memory (data storage); Optical properties; Original Paper; Phase change materials; Plane waves; Polymer Sciences; Refractivity; Solid Mechanics; Ternary systems; Energy Band; Phase Change Material; Compact Disc; Kinetic Energy Density; Augmented Plane Wave
• ISSN: 0022-2461; 1573-4803
• DOI: 10.1007/s10853-016-0335-4

Electronic and optical response of two ternary isostructural phase change materials PbSb
2
Te
4
and SnSb
2
Te
4
are computed using the full potential linearized augmented plane wave scheme. Accuracy of electronic and optical properties was ensured by employing the modified Becke–Johnson (mBJ) exchange potential within the density functional theory. The energy bands and density of states show a band gap of 0.48 and 0.30 eV for PbSb
2
Te
4
and SnSb
2
Te
4
, respectively. First-ever optical features, such as dielectric constants, refractive indices, reflection spectra, extinction coefficients of PbSb
2
Te
4
and SnSb
2
Te
4
, are calculated and analyzed to explore the applicability of both the compounds in memory storage devices.