Tuning the inter-molecular charge transfer, second-order nonlinear optical and absorption spectra properties of a π-dimer under an external electric field

Feng-Wei Gao, Hong-liang Xu and Zhong-Min Su

Phys. Chem. Chem. Phys., 2017, 19, 31958
DOI: 10.1039/C7CP06412H

Exploring the novel donor-nanotube archetype as an efficient third-order nonlinear optical material: asymmetric open-shell carbon nanotubes

Shabbir Muhammad, Masayoshi Nakano, Abdullah G. Al-Sehemi, Ahmad Irfan, Aijaz Rasool Chaudhry, Takayoshi Tonami, Soichi Ito, Ryohei Kishi and Yasutaka Kitagawa

Nanoscale, 2018, 10, 16499
DOI: 10.1039/C8NR03009J

Introducing the triangular BN nanodot or its cooperation with the edge-modification via the electron-donating/withdrawing group to achieve the large first hyperpolarizability in a carbon nanotube system

Xueying Zhang, Guangtao Yu, Xuri Huang and Wei Chen

Phys. Chem. Chem. Phys., 2017, 19, 17834
DOI: 10.1039/C7CP02327H

Doping engineering of thermoelectric transport in BNC heteronanotubes

Leonardo Medrano Sandonas, Gustavo Cuba-Supanta, Rafael Gutierrez, Carlos V. Landauro, Justo Rojas-Tapia and Gianaurelio Cuniberti

Phys. Chem. Chem. Phys., 2019, 21, 1904
DOI: 10.1039/C8CP05592K

Evolutionary search for (M©B16)Q (M = Sc–Ni; Q = 0/−1) clusters: bowl/boat vs. tubular shape

Zabiollah Mahdavifar and Fazel Shojaei

Phys. Chem. Chem. Phys., 2019, 21, 22618
DOI: 10.1039/C9CP03999F

Tuning optical properties of π-conjugated double nanohoops under external electric field stimuli-responsiveness

Xiao Huang, Ping-yao Gan, Feng-wei Gao and Zhong-min Su

Phys. Chem. Chem. Phys., 2024, 26, 8716
DOI: 10.1039/D3CP05504C

Connecting effect on the charge transport and nonlinear optical properties of heteronanotubes

Akbar Omidvar and Tahereh Ghaed-Sharaf

Molecular Physics, 2022, 120
DOI: 10.1080/00268976.2022.2027032

Tuning Second-Order Nonlinear Optical Properties of Cross-Linked Carbon Nanotube via External Electric Field

Feng-Wei Gao, Hong-Liang Xu and Zhong-Min Su

J. Phys. Chem. C, 2020, 124, 3778
DOI: 10.1021/acs.jpcc.9b10759

Quantum Phonon Transport in Nanomaterials: Combining Atomistic with Non-Equilibrium Green’s Function Techniques

Leonardo Medrano Sandonas, Rafael Gutierrez, Alessandro Pecchia, Alexander Croy and Gianaurelio Cuniberti

Entropy, 2019, 21, 735
DOI: 10.3390/e21080735

Alkali Metal Doping for Enhancement of Nonlinear Optical Properties of Dicyclopenta[4,3,2,1-ghi:4′,3′,2′,1′-pqr]perylene: A New Bowl-Shaped Fragment of Fullerene C70

Solmaz Abdolahi Joneghani, Zeinab Biglari and Alireza Gholipour

J Inorg Organomet Polym, 2021, 31, 648
DOI: 10.1007/s10904-020-01715-2

Tuning the electronic‐optical properties of porphyrin‐like porous C24N24 fullerene with (Li3O)n = (1–5) decoration. A computational study

Ehsan Shakerzadeh, Elham Tahmasebi, Mohammad Solimannejad and Ernesto Chigo Anota

Applied Organom Chemis, 2019, 33
DOI: 10.1002/aoc.4654

Spectroscopic behavior, FMO, NLO and substitution effect of 2-(1H-Benzo[d]imidazole-2-ylthio)-N-o-substituted-acetamides: Experimental and theoretical approach

Ali Muhammad Arif, Afifa Yousaf, Hong-liang Xu and Zhong-Min Su

Dyes and Pigments, 2019, 171, 107742
DOI: 10.1016/j.dyepig.2019.107742

Highly efficient thermal rectification in carbon/boron nitride heteronanotubes

Xue-Kun Chen, Zhong-Xiang Xie, Yong Zhang, Yuan-Xiang Deng, Tong-Hua Zou, Jun Liu and Ke-Qiu Chen

Carbon, 2019, 148, 532
DOI: 10.1016/j.carbon.2019.03.073

A computational study on the electro-optical characteristics of C 2n (BN) 12-n ( n = 1–11) hetero-nanoclusters: Toward the remarkable features by the encapsulation via alkali metals

Kosar Hosseini, Ehsan Shakerzadeh and Mehrdad Bamdad

Journal of Molecular Liquids, 2017, 233, 236
DOI: 10.1016/j.molliq.2017.03.019

The diverse electronic properties of C/BN heteronanotubes with polar discontinuity

Yuanyuan Wang, Wei Wei, Hao Wang, Baibiao Huang and Ying Dai

J. Phys. D: Appl. Phys., 2019, 52, 215302
DOI: 10.1088/1361-6463/ab035f

Second-order nonlinear optical property of carbon–boron–nitride heterostructure: Vertical carbon-segment into the BN nanosheet

Hong-Ru Qu, Feng-Wei Gao, Hong-Liang Xu and Zhong-Min Su

Computational and Theoretical Chemistry, 2021, 1198, 113177
DOI: 10.1016/j.comptc.2021.113177

DFT study of the influence of boron/nitrogen substitution on the electronic and nonlinear optical properties of the benzene-substituted graphdiyne fragment

Na Hou, Xiao-Hui Fang and Ran Feng

Computational and Theoretical Chemistry, 2022, 1209, 113629
DOI: 10.1016/j.comptc.2022.113629