Temperature-dependent stability of polytypes and stacking faults in SiC: reconciling theory and experiments

Abstract

The relative stability of SiC polytypes, changing with temperature, has been considered a paradox for about thirty years, due to discrepancies between theory and experiments. Based on ab-initio calculations including van der Waals corrections, a temperature-dependent polytypic diagram consistent with the experimental observations is obtained. Results are easily interpreted based on the influence of the hexagonality on both cohesive energy and entropy. Temperature-dependent stability of stacking faults is also analyzed and found to be in agreement with experimental evidences. Our results suggest that lower temperatures during SiC crystal deposition are advantageous in order to reduce ubiquitous stacking faults in SiC-based power devices.

5 pages, 4 figures

References in corpus (4)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Thermal properties of materials from ab-initio quasi-harmonic phonons
• Total energy differences between SiC polytypes revisited
• Effect of van der Waals interactions on the stability of SiC polytypes

Cited by in corpus (6)

• Impact of stacking faults and domain boundaries on the electronic transport in cubic silicon carbide probed by conductive atomic force microscopy
• Phonon-assisted optical absorption of SiC polytypes from first principles
• Polytypic Quantum Wells in Si and Ge: Impact of 2D Hexagonal Inclusions on Electronic Band Structure
• Electron-phonon interaction contribution to the total energy of group IV semiconductor polymorphs: evaluation and implications
• Interaction of dopants with the I${}_3$-type basal stacking fault in hexagonal-diamond Si
• Effects of thermal, elastic, and surface properties on the stability of SiC polytypes