Structural stability and electronic properties of Fe-doped B_(13)C_2~-: First-principles investigation

摘要

Structure stability and electronic properties of Fe-doped boron carbides (B_(13)C_2) 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+)-[B_(11)C]~(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 B_(13)C_2, thermoelectric property of Fe-doped boron carbides has been improved.