Structural Stability and Electronic Properties of Fe-Doped B₁₃C₂: First-Principles Investigation

Abstract:

Structure stability and electronic properties of Fe-doped boron carbides (B₁₃C₂) were studied using the first principle calculations based on plane wave pseudo-potential theory. The calculated results showed that the Fe-doped boron carbide representative stable structural is Fe substituting C atom on the end of chain C-B-C. The band structure and density of states (DOS) indicated that the coexistence of [C-B-Fe] ε+-[B11C] ε- structural unit made electrical conductivity increased. As the covalent bond of Fe-B was weaker than those of B-B and B-C, the thermal conductivity decreased for Fe-doped B13C2, thermoelectric property of Fe-doped boron carbides has been improved.

• Periodical: Advanced Materials Research (Volumes 652-654)
• Pages: 344-347
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.652-654.344
• Online since: January 2013
• Authors: Yi Wei Qin, Sen Kai Lu
• Keywords: Boron Carbide, Electronic Property, Fe Doped, First-Principle

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