Pressure-dependent DFT shows orthorhombic B6S and B6Se remain hard, brittle, dynamically stable indirect-gap semiconductors with low thermal conductivity suitable for thermal-barrier coatings.
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Electronic Structure, Optical Response, Thermal and Mechanical Behavior of B6X (X = S, Se) under Pressure: A Comprehensive Ab-initio Exploration
Pressure-dependent DFT shows orthorhombic B6S and B6Se remain hard, brittle, dynamically stable indirect-gap semiconductors with low thermal conductivity suitable for thermal-barrier coatings.