Electronic properties and nonlinear optical responses of boron/nitrogen-doped zigzag graphene nanoribbons

2016 ◽  
Vol 94 (7) ◽  
pp. 620-625 ◽  
Author(s):  
Yang-Yang Hu ◽  
Wei-Qi Li ◽  
Li Yang ◽  
Ji-Kang Feng ◽  
Wei Quan Tian
Keyword(s):  
Electronic Properties ◽  
Nonlinear Optical ◽  
Graphene Nanoribbons ◽  
Second Order ◽  
Zigzag Edge ◽  
Nitrogen Doped ◽  
Optical Responses ◽  
Nlo Response ◽  
Boron Nitrogen

The electronic properties and second-order nonlinear optical (NLO) responses of B/N-doped zigzag graphene nanoribbon (ZGNR) have been investigated using quantum chemistry methods. The electron-deficient B atoms prefer to form π-conjugation with the C atoms nearby along the B-doped zigzag edge. On the other hand, the electron-rich N atoms with radical characteristics weaken the conjugated bonding effects in the N-doped ZGNR. The NLO response of the ZGNR is enhanced by doping only one zigzag edge with B or N atoms. The conjugated B-doped zigzag edge takes the role of electron donor, while the N-doped zigzag edge serves as electron acceptor, giving rise to the discordant impact on the second-order NLO response of the BN-doped ZGNR.

The electronic properties and nonlinear optical responses of the intermediate structures in rolling graphene to carbon nanotubes

2016 ◽  
Vol 94 (1) ◽  
pp. 50-59
Author(s):  
Yang-Yang Hu ◽  
Wei-Qi Li ◽  
Li Yang ◽  
Ji-Kang Feng ◽  
Wei Quan Tian
Keyword(s):  
Electronic Properties ◽  
Graphene Sheet ◽  
Nonlinear Optical ◽  
Finite Size ◽  
Rolling Operation ◽  
Optical Responses ◽  
Nlo Response ◽  
Electron Transitions ◽  
Highest Occupied Molecular Orbital ◽  
Electron Excitations

From the same piece of finite size graphene (F-graphene) sheet through different directions (zigzag edge or armchair edge), (4, 4) and (8, 0) carbon nanotube clips form. The electronic properties of the intermediate structures in the two rolling processes 44 (zigzag) and 80 (armchair) have been investigated using quantum chemistry method. The magnetism of the F-graphene sheet disappears with the rolling operation in 44, while it is maintained throughout the whole rolling operation in 80. Furthermore, the highest occupied molecular orbital (HOMO) α and HOMO β gradually extend to the whole framework from the zigzag edges with the rolling operation in 44, and they gradually localize to the lower and upper half of the framework in 80. Oxygen passivation along the opening of the intermediate structures effectively improves the nonlinear optical (NLO) response of the intermediate structures in both the zigzag and the armchair processes. Oxygen passivation along the armchair opening in 80 enhances the βtot value, yet does not bring essential changes to the electron transitions contributed to the NLO response. Oxygen passivation along the zigzag opening in 44 is able not only to enhance the βtot value but also to change the transition nature of electron excitations with a major contribution to the NLO response.

DFT STUDY ON SECOND-ORDER NONLINEAR OPTICAL PROPERTIES OF THE DERIVATIVES OF DISUBSTITUTED SEVEN-VERTEX COBALTACARBORANE METALLOCENYL

2010 ◽  
Vol 09 (01) ◽  
pp. 219-231 ◽  
Author(s):  
XIAODONG LIU ◽  
YONGQING QIU ◽  
SHILING SUN ◽  
CHUNGUANG LIU ◽  
ZHONGMIN SU
Keyword(s):  
Nonlinear Optical ◽  
Membered Ring ◽  
Second Order ◽  
Meta Position ◽  
Nlo Response ◽  
B3lyp Method ◽  
Acceptor Group ◽  
Calculation Results ◽  
Optimum Model ◽  
Derivatives Of

DFT B3LYP method was employed to calculate the second-order nonlinear optical (NLO) responses of the derivatives of disubstituted seven-vertex cobaltacarborane metallocenyl. The results show that cobaltacarborane metallocenyl plays a pushing/pulling role and a bridge role to transfer electron in these molecules. The five-membered ring of cyclopentadiene is more beneficial to increase second-order NLO response than the five-membered ring composed of two C atoms and three B atoms in cobaltacarborane. Moreover, the second-order NLO response is more powerful when one substituent containing electron donor group and one substituent containing electron acceptor group are located at meta position. Accordingly, among the nine models, model c2 is the optimum model with largest value of βtot. The calculation results also show that cobaltacarborane metallocenyl and ferrocene parts play the same roles to increase second-order NLO response. Thus, cobaltacarborane metallocenyl can be a promising second-order NLO material.

Magneto-electronic properties of graphene nanoribbons with various edge structures passivated by phosphorus and hydrogen atoms

2015 ◽  
Vol 17 (37) ◽  
pp. 24020-24028 ◽  
Author(s):  
Z. L. Yu ◽  
D. Wang ◽  
Z. Zhu ◽  
Z. H. Zhang
Keyword(s):  
Electronic Properties ◽  
Graphene Nanoribbons ◽  
Zigzag Edge ◽  
Hydrogen Atoms

Magneto-electronic properties of graphene nanoribbons with various edge structures passivated by P and H is studied. It shows that if the edge of GNRs is a mixture of zigzag edge and reconstructed Klein edge, they are nonmagnetic for H passivation but obviously magnetic for P passivation.

Redox-switchable second-order nonlinear optical responses of TEMPO-dithiolate ligand and (tempodt)M complexes (M = Pt, Pd)

2010 ◽  
Vol 695 (19-20) ◽  
pp. 2251-2257 ◽  
Author(s):  
Hai-Bo Zhao ◽  
Yong-Qing Qiu ◽  
Chun-Guang Liu ◽  
Shi-Ling Sun ◽  
Yan Liu ◽  
...  
Keyword(s):  
Nonlinear Optical ◽  
Second Order ◽  
Optical Responses
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