Calculation the Electrical Properties of Graphene-B/P Compound Sheets Using Density Functional Theory Calculations
Abstract
Present study concerns on the effect of B/P compound on the electrical properties of the pure graphene sheet. The calculations are including the electrical conductivity, thermal conductivity, I-V characteristic and transmission coefficient. These calculations are carried out using GOLLUM program. We showed that good relax of the studied graphene sheets was obtained using LDA/SZ DFT at SIESTA - trunk - 462 of program. Electrical and thermal conductivities of the pure graphene sheet GR1 still the largest, and for the doped, they are of the order of GR6 ˃ GR5 ˃ GR4. The I-V characteristis were analyzed, and the transmission coefficient of the pure graphene sheet is higher than that of doped graphene sheets.
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Copyright (c) 2018 Hawraa A. Abdulridha, Hamid I. Abbood, Sabah N. Mazhir
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