Remarkably enhanced first hyperpolarizability and nonlinear refractive index of novel graphdiyne-based materials for promising optoelectronic applications: A first-principles study

Li, Xiaojun; Zhang, Yunguang; Lu, Jun

doi:10.1016/j.apsusc.2020.145544

Cited by 43 publications

(24 citation statements)

References 84 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The γ o values of the designed complexes are in the range of 3.6 × 10 5 to 5.6 × 10 6 au. According to previous results, 38 the giant NLO response in the alkali and superalkalis doped cyclic thiophene may be caused by the excess electrons of doped alkali/superalkalis.…”

Section: Nonlinear Optical Propertiesmentioning

confidence: 57%

Remarkable static and dynamic NLO response of alkali and superalkali doped macrocyclic [hexa-]thiophene complexes; a DFT approach

et al. 2021

View full text Add to dashboard Cite

show abstract

Section: Nonlinear Optical Propertiesmentioning

confidence: 57%

Remarkable static and dynamic NLO response of alkali and superalkali doped macrocyclic [hexa-]thiophene complexes; a DFT approach

et al. 2021

View full text Add to dashboard Cite

show abstract

“…This monotonic behavior of the designed electrides can be correlated with the vertical ionization potential, which is the major factor that affects the β o value. It increases with the decrease in vertical ionization energy. − The K@C 6 O 6 Li 6 complex has the lowest vertical ionization energy (−2.73 eV) among all organometallics (Na@C 6 O 6 Li 6 = −2.73 eV and Li@C 6 O 6 Li 6 = −2.73 eV), and exhibits the largest nonlinear optical response (2.9 × 10 5 au). To gain further insights into factors affecting the β o values of the designed electrides, we calculated the β z values by employing a two-level model using Multiwfn software .…”

Section: Resultsmentioning

confidence: 99%

“…Hyper-Rayleigh scattering (HRS) is a very useful experimental technique for the direct measurement of the static hyperpolarizability values. , β HRS values along with the depolarization ratio (DR) of all newly designed electrides and the diffuse excess electron system are calculated, and the values are given in Table . The observed trend of β HRS values is as follows; Na@C 6 O 6 Li 6 (2.9 × 10 5 au) > Li@C 6 O 6 Li 6 (3.8 × 10 4 au) > K@C 6 O 6 Li 6 (8.4 × 10 3 au).…”

Section: Resultsmentioning

confidence: 99%

Demonstrating the Potential of Alkali Metal-Doped Cyclic C₆O₆Li₆ Organometallics as Electrides and High-Performance NLO Materials

et al. 2021

View full text Add to dashboard Cite

In this report, the geometric and electronic properties and static and dynamic hyperpolarizabilities of alkali metal-doped C6O6Li6 organometallics are analyzed via density functional theory methods. The thermal stability of the considered complexes is examined through interaction energy (E int) calculations. Doping of alkali metal derives diffuse excess electrons, which generate the electride characteristics in the respective systems (electrons@complexant, e–@M@C6O6Li6, M = Li, Na, and K). The electronic density shifting is also supported by natural bond orbital charge analysis. These electrides are further investigated for their nonlinear optical (NLO) responses through static and dynamic hyperpolarizability analyses. The potassium-doped C6O6Li6 (K@C6O6Li6) complex has high values of second- (βtot = 2.9 × 105 au) and third-order NLO responses (γtot = 1.6 × 108 au) along with a high refractive index at 1064 nm, indicating that the NLO response of the corresponding complex increases at a higher wavelength. UV–vis absorption analysis is used to confirm the electronic excitations, which occur from the metal toward C6O6Li6. We assume that these newly designed organometallic electrides can be used in optical and optoelectronic fields for achieving better second-harmonic-generation-based NLO materials.

show abstract

“…However, some other superalkali doped organic NLO materials have attracted much attention in recent years. In this regard, the NLO response of M 3 O and M 3 S (M Li, Na, and K), single and double superalkali M 3 O doped graphdiyne nanoclusters have been explored (N. Hou et al, 2021;Kosar et al, 2020b;X. Li et al, 2020b).…”

Section: Excess Electron Based Organic Complexesmentioning

confidence: 99%

A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials

et al. 2021

View full text Add to dashboard Cite

Nonlinear optical (NLO) materials have spanned a large area of science and technology owning to their potential applications in optoelectronics. The invention of the first Ruby laser has sparked a fresh interest in the area of nonlinear optics. The computational designing and experimental synthesis of organic and inorganic NLO materials with higher order nonlinearities come into vogue in the field of materials science. To date, several strategies including metal ligand framework, push pull mechanism, diradical character, and so on have been devised to enhance the NLO response of materials. In addition, introduction of diffuse excess electrons is an efficient approach to design noncentrosymmetric materials for nonlinear optics. The current review highlights a systematic array of different computational studies (covering the last decade of intensive research work) for the theoretical designing of NLO materials. In the present review, theoretical designing from the simplest NLO material to the complex alkali, alkaline earth, transition, and superalkali doped nanomaterials is summarized. The emergence of excess electrons strategy has played a pivotal role in enhancing the NLO properties especially hyperpolarizabilities. We expect that this review will provide a better understanding of the NLO responses of nanoclusters, paving the way for the advancement of hi-tech NLO materials to meet the real challenges in optoelectronics.

show abstract

Remarkably enhanced first hyperpolarizability and nonlinear refractive index of novel graphdiyne-based materials for promising optoelectronic applications: A first-principles study

Cited by 43 publications

References 84 publications

Remarkable static and dynamic NLO response of alkali and superalkali doped macrocyclic [hexa-]thiophene complexes; a DFT approach

Remarkable static and dynamic NLO response of alkali and superalkali doped macrocyclic [hexa-]thiophene complexes; a DFT approach

Demonstrating the Potential of Alkali Metal-Doped Cyclic C₆O₆Li₆ Organometallics as Electrides and High-Performance NLO Materials

A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials

Contact Info

Product

Resources

About

Remarkably enhanced first hyperpolarizability and nonlinear refractive index of novel graphdiyne-based materials for promising optoelectronic applications: A first-principles study

Cited by 43 publications

References 84 publications

Remarkable static and dynamic NLO response of alkali and superalkali doped macrocyclic [hexa-]thiophene complexes; a DFT approach

Remarkable static and dynamic NLO response of alkali and superalkali doped macrocyclic [hexa-]thiophene complexes; a DFT approach

Demonstrating the Potential of Alkali Metal-Doped Cyclic C6O6Li6 Organometallics as Electrides and High-Performance NLO Materials

A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials

Contact Info

Product

Resources

About

Demonstrating the Potential of Alkali Metal-Doped Cyclic C₆O₆Li₆ Organometallics as Electrides and High-Performance NLO Materials