article · Journal of Materials Research and Technology
Computational modelling using density functional theory evaluates the optoelectronic and thermoelectric characteristics of A3AsN compounds, where the element A represents magnesium, calcium, strontium, or barium, in both cubic and orthorhombic crystal structures. Across both phases, these materials behave as direct band gap semiconductors with band gaps spanning from 2.43 down to 0.084 electron volts. Replacing lighter cations with heavier ones decreases the band gap, and transitioning from the cubic to the orthorhombic phase causes a further reduction. Optical analysis demonstrates that all examined compounds interact actively with visible and infrared electromagnetic radiation. Furthermore, because of their narrow band gap semiconductor behaviour, calculated thermoelectric parameters indicate that these compounds function efficiently as active thermoelectric materials.
Identifying materials that interact effectively with light and convert heat to electricity is vital for clean energy technologies. Demonstrating that A3AsN compounds possess tuneable direct band gaps and respond to visible and infrared light reveals promising candidates for optical sensors and heat harvesting systems, offering fundamental benchmarks for future experimental synthesis.
The calculated properties suggest future applications in optical components operating across visible and infrared light, as well as active thermoelectric devices for power generation. Relevant users would include solid-state device designers and advanced functional materials developers. Because the findings are based entirely on first-principles computational calculations rather than physical synthesis or operational testing, the technology remains at an early stage of research and is far from practical deployment.
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Optoelectronic and thermoelectric properties of A3AsN (A = Mg, Ca, Sr and Ba) compounds in cubic and orthorhombic crystallographic phases are investigated using FP-LAPW method along with GGA and GGA-mBJ potentials based on DFT. Electronic properties shows that all the compounds both in cubic and orthorhombic crystallographic phases are direct band gap semiconductor at central symmetry. The calculated band gap for the cubic and orthorhombic phases ranging from 2.43 to 0.084eV through GGA and GGA-mBJ. The calculated band gap not only decreases with cation replacement but also diereses going from cubic to orthorhombic phase. The result revel that all the compounds are optically active in visible and infrared region of electromagnetic spectrum. Due to the narrow band gap semiconducting nature of these compounds their thermoelectric parameters are also calculated which shows that these compounds are efficient to use as the active thermoelectric materials.
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DOI: 10.1016/j.jmrt.2021.05.032
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