Kim, Shin Young Park, Jeunghee Choi, Hyun Chul Ahn, Jae Pyung Hou, Jin Qiang Kang, Hong Seok 2024-01-21T01:32:35Z 2024-01-21T01:32:35Z 2021-09-04 2007-02-14 0002-7863 https://pubs.kist.re.kr/handle/201004/134649 Multiwalled boron carbonitride (BCN) nanotubes with two different structures were synthesized via thermal chemical vapor deposition; one has 10% C atoms homogeneously doped into BN nanotubes (B0.45C0.1N0.45 NTs), and the other has BN layers sheathed with 5-nm-thick C outerlayers (BN-C NTs). The electronic structures of the B, C, and N atoms were thoroughly probed by synchrotron X-ray photoelectron spectroscopy and the X-ray absorption near-edge structure method. The B0.45C0.1N0.45 NTs contain a significant amount of B-C and C-N bonding with a pyridine-like structure (hole structure), which reduces the pi bonding states of the B and N atoms. From the XPS valence band spectrum, the band gap was estimated to be about 2.8 eV. In the BN-C NTs, the C and BN domains are separated without forming the pyridine-like structure. Using the first principles method, we investigated the relative stabilities and electronic structures of the various isomers of the double-walled (12,0)@(20,0) BCN NTs. The C-outerlayer BN nanotube structure is the most stable isomer, when there exist no defects in the tubes with B/N = 1.0 (i.e., graphite-like structure). In addition, a reasonable model, which is characterized by the motives consisted of three pyridine-like rings around a hollow site, is presented for the local structure of C atoms in the B0.45N0.45C0.1 NTs. A considerable decrease of the band gap due to the 10% C doping was predicted, which was consistent with the experimental results. English AMER CHEMICAL SOC B-C-N BORON CARBONITRIDE NANOTUBES CHEMICAL-VAPOR-DEPOSITION BEAM-ASSISTED EVAPORATION ALIGNED BXCYNZ NANOTUBES THIN-FILMS SUBSTITUTION-REACTION ELECTRONIC-STRUCTURE SANDWICH COMPLEXES NITRIDE NANOTUBES X-ray photoelectron spectroscopy and first principles calculation of BCN nanotubes Article 10.1021/ja067592r 1 JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.129, no.6, pp.1705 - 1716 JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 129 6 1705 1716 scie scopus 000244000700053 2-s2.0-33846989355 Chemistry, Multidisciplinary Chemistry Article B-C-N BORON CARBONITRIDE NANOTUBES CHEMICAL-VAPOR-DEPOSITION BEAM-ASSISTED EVAPORATION ALIGNED BXCYNZ NANOTUBES THIN-FILMS SUBSTITUTION-REACTION ELECTRONIC-STRUCTURE SANDWICH COMPLEXES NITRIDE NANOTUBES Nanotube BCN TEM simulation doping