Effect of the vacancy on the electrical transport properties of boron nitride nanosheets

Vacancies occur naturally in all crystalline materials. A vacancy is a point defect in a crystal in which an atom is removed at one of the lattice sites. The defect could be imported during the synthesis of the material or be added by defect engineering. In this paper by employing the density functional theory as well as the non-equilibrium Green’s function approach, the structure and electronic properties of the perfect and defected BN nanosheet would be obtained and compared. In addition to the influence of the vacancy defect position, the effect of removed atom type is also studied. For this purpose, the defect is considered at the centre, left, and right-hand sides of the nanosheet. It is seen that the electric current changes by changing the position of the vacancy defect and the type of removed atoms. This can be related to the electronic structures of BN nanosheets. In addition, the transmission and conductance of the defected BN nanosheets continuously change by changing the bias voltage. The obtained results can benefit the design and implementation of BN nanosheets in nanoelectronic systems and devices.

Effect of the vacancy on the electrical transport properties of boron nitride nanosheets Keywords:

point defect , BN Nanosheets device , Slater , Koster tight-binding model , DFTB , Atomistix ToolKit