A theoretical perspective on strategies for modeling high performance nonlinear optical materials

R Bano, M Asghar, K Ayub, T Mahmood, J Iqbal… - Frontiers in …, 2021 - frontiersin.org
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 …

Electrides: a review

C Liu, SA Nikolaev, W Ren, LA Burton - Journal of Materials Chemistry …, 2020 - pubs.rsc.org
Electrides are systems in which an electron is not bound to an atom and plays an active role
in the materials structure. We present concise summaries of the different types of electride in …

Role of excess electrons in nonlinear optical response

RL Zhong, HL Xu, ZR Li, ZM Su - The journal of physical chemistry …, 2015 - ACS Publications
The excess electron is a kind of special anion with dispersivity, loosely bounding and with
other fascinating features, which plays a pivotal role (promote to about 106 times in (H2O) 3 …

Two-Dimensional Transition-Metal Electride Y2C

X Zhang, Z **ao, H Lei, Y Toda, S Matsuishi… - Chemistry of …, 2014 - ACS Publications
Electrides are ionic crystals in which the anionic electrons are confined to interstitial
subnanometer-sized spaces. At present, the reported electrides only consist of main-group …

Superalkalis as a source of diffuse excess electrons in newly designed inorganic electrides with remarkable nonlinear response and deep ultraviolet transparency: A …

F Ullah, N Kosar, K Ayub, T Mahmood - Applied Surface Science, 2019 - Elsevier
Recently, significant progress is observed in the design and synthesis of nonlinear optical
materials due to their optoelectronic and biomedical applications. In this report, a series of …

Influence of azo-based donor modifications on nonlinear optical amplitude of D-π-A based organic chromophores: A DFT/TD-DFT exploration

I Shafiq, I Amanat, M Khalid, MA Asghar, R Baby… - Synthetic Metals, 2023 - Elsevier
Organic heterocyclic fused ring compounds possess remarkable nonlinear optical (NLO)
amplitude, are potentially employed in optical computing and nano-photonics. Herein …

Quantum Mechanical Design and Structure of the Li@B10H14 Basket with a Remarkably Enhanced Electro-Optical Response

S Muhammad, H Xu, Y Liao, Y Kan… - Journal of the American …, 2009 - ACS Publications
An innovative type of lithium decahydroborate (Li@ B10H14) complex with a basketlike
complexant of decaborane (B10H14) has been designed using quantum mechanical …

Quantum chemical design of nonlinear optical materials by sp 2-hybridized carbon nanomaterials: issues and opportunities

S Muhammad, HL Xu, RL Zhong, ZM Su… - Journal of Materials …, 2013 - pubs.rsc.org
Nonlinear optical (NLO) materials are the smartest materials of the era, and have the ability
to generate new electromagnetic fields with changed frequencies, phases, and other …

Are phosphide nano-cages better than nitride nano-cages? A kinetic, thermodynamic and non-linear optical properties study of alkali metal encapsulated X 12 Y 12 …

K Ayub - Journal of Materials Chemistry C, 2016 - pubs.rsc.org
Density functional theory calculations have been performed for alkali metal encapsulated
X12Y12 nano-cages (X= B, Al and Y= N, P) to evaluate their stability, boundary crossing …

A promising small-sized near-infrared absorbing zwitterionic dye for DSSC and NLO applications: DFT and TD-DFT approaches

SJ Sharma, N Sekar - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
Herein we investigate three quinoid zwitterionic dye sensitizers having donor–donor (4-
dimethylaniline; ZIDM), donor–acceptor (4-dimethylaniline and 4-benzoic acid; ZIMCA), and …