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

سال انتشار: 1397
محل انتشار: بیست و یکمین کنفرانس شیمی فیزیک انجمن شیمی ایران
کد COI اختصاصی: ISPTC21_196
زبان مقاله: انگلیسی
تعداد مشاهده: 262

نویسندگان

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

چکیده

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.

کلیدواژه ها

Doped Graphene, Defect Position, Mean Polarizability, Hyperpolarizability

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