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Title: Investigation of new superhard carbon allotropes with promising electronic properties

During the systematic search for a new superhard carbon allotrope, we predicted three structures with promising physical properties. Our electronic structure calculations show that these materials have a semiconducting band gap and a high carrier mobility comparable with diamond. The simulated x-ray diffraction patterns of the proposed materials are in a good agreement with the experimental X-ray spectra. Evaluated phase transition pressures from graphite to the new proposed carbon phases are smaller than 25 GPa and close to the experimental values.
Authors:
;  [1] ;  [2] ;  [1] ;  [2] ;  [2]
  1. Technological Institute for Superhard and Novel Carbon Materials, 7a Centralnaya Street, Troitsk, Moscow 142190 (Russian Federation)
  2. (Russian Federation)
Publication Date:
OSTI Identifier:
22257784
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 114; Journal Issue: 18; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; CARRIER MOBILITY; DIAMONDS; ELECTRONIC STRUCTURE; GRAPHITE; PHASE TRANSFORMATIONS; PHYSICAL PROPERTIES; SIMULATION; SOCIO-ECONOMIC FACTORS; X-RAY DIFFRACTION; X-RAY SPECTRA