Exploring chalcogen influence on Sc2BeX4 (X = S, Se) for green energy applications using DFT

2025-09-01

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Ahmad Ali *

Haris Haider

Sikander Azam *

Muhammad Talha

Muhammad Jawad *

Imran Shakir

DOI：10.1016/j.chemphys.2025.112925

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Using density functional theory, the structural, electronic, optical, and thermoelectric properties of Sc2BeX4 (X = S, Se) chalcogenides were investigated for energy applications. Both compounds are dynamically and thermodynamically stable with negative formation energies (-2.6 eV for Sc2BeS4 and - 2.2 eV for Sc2BeSe4). They exhibit direct band gaps: 1.8 eV (S) and 1.2 eV (Se) via TB-mBJ, suggesting strong visible light absorption. Optical parameters reveal high static dielectric constants (9 and 16.5), peak absorption at similar to 13.5 eV, and reflectivity under 30 %. Thermoelectric analysis shows p-type behavior with Seebeck coefficients up to 2.5 x 10(-4) V/K and electrical conductivities of 2.45 x 10(18) and 1.91 x 10(18) (Omega m s)(-1) at 300 K. The power factors reach 1.25 x 10(11) W/K-2 m s, and ZT values attain 0.80 at 800 K. Debye temperatures (420 K for S, 360 K for Se) suggest low lattice thermal conductivity. These results designate Sc2BeX4 as promising candidates for photovoltaic and thermoelectric applications.

Keywords:

DFT calculations

Ternary chalcogenides

Optoelectronic properties

Thermoelectric properties

Exploring chalcogen influence on Sc2BeX4 (X = S, Se) for green energy applications using DFT

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