article · International Journal of Modern Physics B
Computational modelling using density functional theory evaluates the structural, elastic, and optical properties of sodium-calcium-based half-Heusler semiconductors under pressures reaching 20 gigapascals. The studied compounds, containing nitrogen, phosphorus, or arsenic, demonstrate chemical stability in an alpha-phase structure along with indirect bandgap semiconducting behaviour. Across the investigated pressure range, the materials exhibit low reflectivity and high optical absorption within both the visible and low ultraviolet spectrums. Mechanical analyses indicate that all three compositions are stable, initially displaying brittle characteristics before phosphorus- and arsenic-based variants transition to ductile behaviour at pressures exceeding 10 gigapascals. While the nitrogen and phosphorus compounds remain dynamically stable at ambient pressure, the arsenic compound achieves dynamic stability only under elevated pressures. These combined characteristics indicate potential utility for light absorption in optoelectronics, solar energy, and two-dimensional devices.
Identifying stable semiconductors with strong light absorption in the visible and ultraviolet ranges is essential for advancing clean energy and sensor technologies. Understanding how pressure alters the mechanical resilience, ductility, and structural stability of these half-Heusler compounds guides the selection of alternative materials for durable, high-efficiency solar cells and optoelectronic components operating under diverse physical conditions.
This work represents early-stage theoretical research that could eventually inform the design of solar cell absorbers, optoelectronic devices, and two-dimensional technologies. Potential beneficiaries include photovoltaic manufacturers and materials scientists seeking alternative semiconductor compositions. Because the findings are based purely on computational simulations and some stability requires high pressure, practical deployment remains distant and dependent on successful laboratory synthesis and device testing.
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Based on density functional theory (DFT), the structural and physical properties of NaCaZ (Z[Formula: see text]N, P, As) half-Heusler (HH) semiconductor materials have been studied under pressure up to 20[Formula: see text]GPa. The ground state results show that the NaCaZ are chemically stable in [Formula: see text]-phase structure and exhibit semiconducting behavior with an indirect bandgap. The optical parameters like the real and imaginary components of complex dielectric function, the absorption coefficient and refractive index are investigated and discussed. The obtained results show that NaCaZ have low value of reflectivity and high absorption coefficient in low ultraviolet and visible regions and exhibit small changes under pressure. Pressure-based elastic constants and their derivative parameters show that NaCaZ are mechanically stable and have brittle nature. Above 10[Formula: see text]GPa, NaCaP and NaCaAs have ductile nature. The phonon dispersions calculations with pressure show that NaCaN and NaCaP are dynamically stable, in contrast, NaCaAs is dynamically unstable at ambient pressure. Above 10[Formula: see text]GPa, the studied compounds are dynamically stable. The mechanically, dynamically stable with low reflectivity and high absorption coefficient in the low ultraviolet and visible regions make these materials more promising as absorbers of solar cells, optoelectronic and 2D applications.
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DOI: 10.1142/s0217979224501224
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