Amorphous-crystalline transition in thermoelectric NbO2

2015/06/05 by Denis Mušić, Yen‐Ting Chen, Pascal Bliem +1 · 2 citations
Materials Science · Chemistry · #Advanced Thermoelectric Materials and Devices #Transition Metal Oxide Nanomaterials #Thermal Expansion and Ionic Conductivity #Amorphous solid #Materials science #Thermoelectric effect #Natural bond orbital #Condensed matter physics #Transition (genetics) #Thermoelectric materials #Engineering physics #Crystallography #Thermodynamics #Chemistry #Physics #Computational chemistry

paper · doi:10.1088/0022-3727/48/27/275301

openalex publication_date 2015/06/05 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

Density functional theory was employed to design enhanced amorphous NbO 2 thermoelectrics. The covalent-ionic nature of Nb–O bonding is identical in amorphous NbO 2 and its crystalline counterpart. However, the Anderson localisation occurs in amorphous NbO 2 , which may affect the transport properties. We calculate a multifold increase in the absolute Seebeck coefficient for the amorphous state. These predictions were critically appraised by measuring the Seebeck coefficient of sputtered amorphous and crystalline NbO 2 thin films with the identical short-range order. The first-order phase transition occurs at approximately 550 °C, but amorphous NbO 2 possesses enhanced transport properties at all temperatures. Amorphous NbO 2 , reaching −173 μ V K −1 , exhibits up to a 29% larger absolute Seebeck coefficient value, thereby validating the predictions.

Citations

• The metal-insulator transition of NbO 2 : An embedded Peierls instability
• Projector augmented-wave method
• From ultrasoft pseudopotentials to the projector augmented-wave method
• Generalized Gradient Approximation Made Simple
• Recent aspects of oxide thermoelectric materials for power generation from mid-to-high temperature heat source
• Special points for Brillouin-zone integrations
• Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
• Complex thermoelectric materials

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