Calculation the electrical properties of graphene-B P compound sheets using density functional theory calculations

Abstract EN

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.