Proceedings of MATSUS Spring 2025 Conference (MATSUSSpring25)
DOI: https://doi.org/10.29363/nanoge.matsusspring.2025.284
Publication date: 16th December 2024
Ternary nitrides represent an emerging class of materials with immense potential in solar energy conversion, thermoelectrics, power electronics, coatings, and superconductivity, combining distinctive bonding properties, defect tolerance, and tunable functionalities. [1], [2] However, challenges in synthesis and metastability have limited their exploration compared to oxides. Recent synthetic and computational advances are now opening pathways for their development as next-generation solar materials.
This talk showcases two visible-light-absorbing nitrides that have recently emerged and offer especially interesting optoelectronic properties for solar energy conversion, copper tantalum nitride (CuTaN₂) [3] and zirconium tantalum nitride (ZrTaN₃) [4], with an emphasis on complex physical interactions that define their electronic structures. CuTaN₂ exhibits highly anharmonic structural dynamics, as displayed by phonon calculations and finite-temperature Raman experiments. Ab initio molecular dynamics is used to reveal the microscopic mechanisms of atomic motion, which are linked to macroscopic properties including its negative thermal expansion and temperature-dependent increase in the bandgap, thus emphasizing the critical role of structural dynamics in defining optoelectronic properties. In a second example, ZrTaN₃ thin films synthesized via reactive magnetron co-sputtering are shown to exhibit strong visible light absorption and significant photoelectrochemical activity. Complementary density functional theory calculations reveal that cation disorder, particularly Wyckoff-site occupancy, significantly modulates the bandgap and orbital hybridization in this ternary compound, underscoring the impact of cation arrangement on optoelectronic properties.
These findings highlight the versatility of ternary nitrides as advanced photoactive materials and offer insights into tailoring their properties through atomic-scale engineering.
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