Electronic structure of boron-doped diamond with B-H complex and B pair.
نویسنده
چکیده
The electronic structure of boron-hydrogen complex and boron pair in diamond are studied by first-principles density-functional calculations with supercell models. The electronic structure calculated for the B-H complexes with C2v or C3v symmetry and the nearest-neighbor B pair is used to interpret recent experimental results such as B 1s x-ray photoemission spectroscopy, 11B nuclear quadruple resonance and B K-edge x-ray absorption spectroscopy, which cannot be explained solely by the isolated substitutional boron.
منابع مشابه
The structural and density state calculation of B Nitrogen doped silicene nano flake
In this paper, we study the effect of single Boron/Nitrogen impurityatom on electronic properties of a silicene nano flake. Our calculations are basedon density functional theory by using Gaussian package. Here, one Si atom insilicene nano flake substitutes with a Boron/Nitrogen atom. The results show thatsubstitution of one Si atom with single Boron/Nitrogen atom increases distanceof impurity ...
متن کاملAdsorption of Gas Molecules on Graphene Doped with Mono and Dual Boron as Highly Sensitive Sensors and Catalysts
First-principle calculations have been investigated to study the adsorption of the molecules (SO2, CO, NH3, CO2, NO2, and NO) on the surface of mono boron (B) B-doped and dual B-doped graphene sheets to explore their potential applications as sensors. Our findings indicate that the adsorption of (CO and NH3) on B-doped graphene and (CO and ...
متن کاملTheoretical insights into the adsorption behavior of CO molecules on the pure and Vn-doped BN nanotubes
Interaction of pure and Vn-doped (8, 0), (12, 0) and (16, 0) boron nitride nanotubes with CO molecules was studied using B3LYP/6-311++G(d) theoretical level. Substituting V instead of B atoms, increased the reactivity of nanotube. From the results, the complex stability depends on the direction and the number of the CO molecules interacted with the nanotube. In this work, the quantum...
متن کاملFormation of Boron-Carbon Nanosheets and Bilayers in Boron-Doped Diamond: Origin of Metallicity and Superconductivity
The insufficient data on a structure of the boron-doped diamond (BDD) has frustrated efforts to fully understand the fascinating electronic properties of this material and how they evolve with doping. We have employed X-ray diffraction and Raman scattering for detailed study of the large-sized BDD single crystals. We demonstrate a formation of boron-carbon (B-C) nanosheets and bilayers in BDD w...
متن کاملX-ray-absorption studies of boron-doped diamond films
X-ray-absorption near-edge structure ~XANES! measurements have been performed for a variety of boron-doped and undoped diamond films at the C K edge using the sample drain current mode. The C K-edge XANES spectra of B-doped diamonds resemble that of the undoped diamond regardless of the B concentration, which suggests that the overall bonding configuration of the C atom is unaltered. B impuriti...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- Science and technology of advanced materials
دوره 9 4 شماره
صفحات -
تاریخ انتشار 2008