First-principles study of the electronic structure, optical, thermodynamic, and thermoelectric nature in MgACu3Se4 (A = Sc, Y) semiconductors

Khan, Muhammad Salman; Gul, Banat; Benabdellah, Ghlamallah; Ahmad, Bashir; Karim, Mohammad Rezaul; Alnaser, Ibrahim A.; Ahmad, Hijaz

doi:10.1007/s11082-023-06264-9

Cited by 6 publications

(1 citation statement)

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“…Notably, ZrIrSb undergoes a transition from an indirect to a direct band gap when the strain reaches about ò = 1% and above. This transition holds significant implications for various optical applications, as materials with a direct band gap typically exhibit stronger absorption of light and more efficient emission of photons compared to those with an indirect band gap [27,28]. Furthermore, examination of exchange-correlation (XC) effects on electronic properties under all strain values demonstrates the efficacy of the SCAN functional compared to the PBE approximation.…”

Section: Introductionmentioning

confidence: 99%

Strain effects on electronic and dynamical properties of half-Heusler semiconductors: insights from Meta-GGA

Mellah,

Demmouche,

Bezzerga

2024

Phys. Scr.

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In this study, we investigated the effects of mechanical strain, including both tensile and compressive strains, on the electronic properties and dynamical stability of two ternary half-Heusler compounds: TiIrSb and ZrIrSb. We employed the plan wave pseudo-potential method (PW-PP) within the density functional theory (DFT) framework. Our calculations were performed using both the GGA-PBE and Meta-GGA-SCAN approximations. Furthermore, to compute the phonon dispersion, we employed the R2SCAN functional instead of SCAN for both compounds, addressing numerical challenges encountered with the latter.In the absence of strain, our calculations revealed that both compounds exhibit semiconducting behavior, featuring an indirect band gap at identical locations in the Brillouin Zone. Notably, the SCAN functional consistently predicted a larger band gap compared to the corresponding values obtained with PBE for both compounds. Specifically, the band gap expanded significantly, creating a noticeable separation between the valence and conduction bands. For TiIrSb, it increased from 0.84 eV with PBE to 1.05 eV with SCAN, while for ZrIrSb, it increased from 1.41 eV with PBE to 1.71 eV with SCAN. Under the application of strains, both compounds demonstrated an increased band gap under compressive strain, while the application of tensile strain led to a decrease in the band gap, resulting in an indirect-to-direct band gap transition for ZrIrSb. Remarkably, under all strain values, whether tensile or compressive, the SCAN functional consistently exhibited a larger band gap compared to PBE, indicating its accurate description of the material's electronic structure. The calculated Density of States (DOS) and Partial Density of States (PDOS) reveal that the valence band extremum (VBM) primarily consisted of Ti/Zr-d orbitals, while the conduction band maxima (CBM) predominantly involved strong hybridization between Ti/Zr-d, Ir-d, and Sb-p states. Notably, the SCAN functional predicted higher orbital contributions to Total Density of States (TDOS) compared to the PBE approximation. Importantly, both half-Heusler materials exhibited mechanical and dynamical stability under various strain condition

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Section: Introductionmentioning

confidence: 99%