Theoretical Investigation of the Defect Position Effect on Optical Functionality of N and B Doped Graphene

سال انتشار: 1397
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 250

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شناسه ملی سند علمی:

ISPTC21_196

تاریخ نمایه سازی: 30 دی 1397

چکیده مقاله:

In general, dipole moment differences and (hyper) polarizability indices are used to describethe optical functionality of chemical compounds. In the presence of a homogenous week electricfield, energy of a system is a functional of the applied electric field. The components of dipolemoment, polarizability, and first-order hyperpolarizability are the coefficients in the Taylorseries expansion of the energy [1,2].In this research, the total static dipole moment (μ), the mean polarizability (α0), theanisotropy of the polarizability (α), and the first-order hyperpolarizability (β) parameters havebeen calculated for normal graphene and related B and N doped species. The dipole moment ofthe parent molecule is zero. However, defect causes a significant shift in dipole moment ofgraphene nanoflake. B doped species have a higher value of dipole moment, comparing with Ndoped ones. When the defect position alters from the center to the edge of the graphene, thedifference between the μ value of B and N doped molecule become more and more. B dopedspecies have higher α0 and α values than the relative N doped ones. For both B and N dopedspecies, the marginal defect position is accompanied with the highest α0 and α values. Althoughthe β value of the parent molecule is almost zero, defected graphenes have remarkable β. As thedefect position shifts to the marginal region, the β value increases. A considerable point is that, Nand B defect in inner positions have a similar effect on the β value of molecule.

نویسندگان

Maryam Soufi

Chemistry Department, College of sciences, Payame Noor University, Tehran