First-principle calculations to investigate structural, electronic, mechanical, optical, and thermodynamic features of promising (La, In)-doped AlSb for optoelectronic applications

Moin, Muhammad; Anwar, Abdul Waheed; Ahmad, M. Ashfaq; Yaseen, Maria; Ilays, Usman; Nabi, Shafqat; Ali, Anwar; Ali, Shahid; Hassan, Junaid

doi:10.1007/s00894-023-05622-4

Cited by 3 publications

(2 citation statements)

References 60 publications

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“…52 In case of dopant effect on the pristine system, we observed that the bulk modulus decreases with increasing (Sb, Bi and Ba) atom concentrations. In this investigation, (E) is fitted as a main function of volume (V) chosen form the 3rd order Birch-Murnaghan's relations 53 of state is given by ( ) Where, E f is called formation energy, E T denoted the total energy and E , Zn E , Si E , Sb E P and E Ba represents the solid energies of Zn, Sb, Ba, Si and P atoms respectively. The computed data of formation energy E f of all compounds are shown in above Table I.…”

Section: Computational Methodologymentioning

confidence: 99%

Multi-Doping Exploration of (Sb, Bi and Ba) by First Principles on Ordered Zn–Si–P Compounds as High-Performance Anodes for Next-Generation Li-Ion Batteries

Moin,

Wang

et al. 2024

ECS Adv.

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Chalcopyrite ZnSiP2 has emerged as a promising anode material for next generation Li-ion-based batteries due to its high theoretical capacity. First principles multiple-dopant effect computations were made on the structural, electronic, magnetic, and thermodynamic responses for chalcopyrite ZnSiP2(1−x)Sbx, ZnSiP2(1−x)Bix, Zn(1−x)BaxSiP2, and Zn1−xBaxSiP2(1−x)Sbx, using both the norm conserving, ultra-soft pseudopotentials with generalized gradient approximation (GGA+PBE) and the main frame of density functional theory. Lattice coefficient volume, bulk modulus, formation energy, and total energy of host materials were computed and compared with experimental and theoretical results. Energy band gap for the pure chalcopyrite ZnSiP2 system (1.4 eV) matches previous data and validates the accuracy of current calculations as doping concentration (x = 0.6, 0.9, and 0.12) of (Sb, Bi, and Ba) at Zn and P sites increases. The corresponding band gap decreases, resulting in greater enhancement in electronic conductivity. Finally, the phonon dispersion relation, phonon density of states, vibration frequencies of phonon, Gibbs free energy, enthalpy, entropy effect, and Debye temperature (θ D) were estimated to confirm the thermodynamic stability of both pure and doped systems. These investigations are predicted to contribute a deeper sympathy of the doping effects on ZnSiP2, facilitating further advancements in anode materials design for Li-ion batteries.

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Section: Computational Methodologymentioning

confidence: 99%

Multi-Doping Exploration of (Sb, Bi and Ba) by First Principles on Ordered Zn–Si–P Compounds as High-Performance Anodes for Next-Generation Li-Ion Batteries

Moin,

Wang

et al. 2024

ECS Adv.

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“…Different theoretical approaches and experimental technics [23][24][25] were used to study the elastic constants, thermel properties and some other physical properties of materials. Using first-principle calculations, Moin and co-authors [6] have investigated structural, electronic, mechanical, optical, and thermodynamic features of promising (La, In)-doped AlSb for optoelectronic applications. Daoud [7] has investigated the mechanical behavior of aluminum phosphide under high pressure, while in other work Daoud and co-authors [20] have investigated the elastic constants and optical phonon frequencies of BX (X= P, As, and Sb) semiconductors using semi-empirical approach.…”

Section: Introductionmentioning

confidence: 99%

Directional dependency of mechanical properties in gallium phosphide semiconducting material

Bioud

2024

IJPR

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The aims of this contibution is to investigate the directional dependency of mechanical properties of gallium phosphide (GaP) semiconduct-ing material using the experimental stiffness elastic constants Cij reported in the litterature. These characteristics are visible by analysis and visualization of elastic tensors. The spatial dependencies of the Young’s modulus, linear compressibility, shear modulus, and Poisson’s ratio in GaP binary compound were calculated and schematized in graphical representations. Data analysis shows that the maximum value Emax of Young's modulus was estimated at around 166.7 GPa, while its minimum value Emin was estimated at around 102.5 GPa, which gives a ratio of approximately Emax/Emin ≈ 1.63, while for the Poisson’s ratio υ, the maximum value υmax of υ was estimated at around 0.43, while its minimum value υmin was estimated at 0.025, which gives a rate of approximately υmax/υmin ≈ 17.5. The Debye temperature was also calculated, it is estimated at about 482.4 K, it is in good agreement with the experimental one (493 K) reported in the litterature, and the deviation between these two values is less than 2.2%.

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Investigation of structural, mechanical, electronic and optical responses of Ga doped aluminum arsenide for optoelectronic applications: By first principles

Ali,

Anwar,

Moin

et al. 2024

Heliyon

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First-principle calculations to investigate structural, electronic, mechanical, optical, and thermodynamic features of promising (La, In)-doped AlSb for optoelectronic applications

Cited by 3 publications

References 60 publications

Multi-Doping Exploration of (Sb, Bi and Ba) by First Principles on Ordered Zn–Si–P Compounds as High-Performance Anodes for Next-Generation Li-Ion Batteries

Multi-Doping Exploration of (Sb, Bi and Ba) by First Principles on Ordered Zn–Si–P Compounds as High-Performance Anodes for Next-Generation Li-Ion Batteries

Directional dependency of mechanical properties in gallium phosphide semiconducting material

Investigation of structural, mechanical, electronic and optical responses of Ga doped aluminum arsenide for optoelectronic applications: By first principles

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