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 …

Zinc‐Doped Boron Phosphide Nanocluster as Efficient Sensor for SO2

S Hussain, SAS Chatha, AI Hussain… - Journal of …, 2020 - Wiley Online Library
Adsorption of SO2 on pure B12P12 and Zn‐doped B12P12 is investigated through density
functional theory methods. Zn adsorption on BP delivers four optimized geometries: B‐Top …

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 …

Nonlinear optical (NLO) response of boron phosphide nanosheet by alkali metals do**: A DFT study

M Rashid, J Yaqoob, N Khalil, R Jamil, MU Khan… - Materials Science in …, 2022 - Elsevier
Nonlinear optical (NLO) materials have earned popularity in the research community due to
their widespread uses. For the first time, boron phosphide (BP) nanosheets doped with alkali …

Superalkali-based alkalides Li3O@[12-crown-4] M (where M= Li, Na, and K) with remarkable static and dynamic NLO properties; A DFT study

A Ahsin, K Ayub - Materials Science in Semiconductor Processing, 2022 - Elsevier
Exploring new nonlinear optical materials with excess electron character is extremely
important for promoting the application of excess electron compounds in nonlinear optics …

Theoretical study on novel superalkali doped graphdiyne complexes: unique approach for the enhancement of electronic and nonlinear optical response

N Kosar, K Shehzadi, K Ayub, T Mahmood - Journal of Molecular Graphics …, 2020 - Elsevier
Based on DFT calculations, we have explored the changes in geometric, electronic and
nonlinear optical (NLO) properties of M 3 O and M 3 S (M= Li, Na and K) doped graphdiyne …

Theoretical study on a boron phosphide nanocage doped with superalkalis: novel electrides having significant nonlinear optical response

F Ullah, N Kosar, K Ayub, MA Gilani… - New Journal of …, 2019 - pubs.rsc.org
Three series of compounds Li2F@ B12P12, Li3O@ B12P12 and Li4N@ B12P12 are
theoretically designed and investigated for their nonlinear optical response using density …

Deciphering the role of alkali metals (Li, Na, K) do** for triggering nonlinear optical (NLO) properties of t-graphene quantum dots: toward the development of giant …

S Sarwar, J Yaqoob, MU Khan, R Hussain… - ACS …, 2022 - ACS Publications
Nanoscale nonlinear optical (NLO) materials have received huge attention of the scientists
in current decades because of their enormous applications in optics, electronics, and …

Do** superalkali on Zn12O12 nanocage constitutes a superior approach to fabricate stable and high-performance nonlinear optical materials

N Kosar, T Mahmood, K Ayub, S Tabassum… - Optics & Laser …, 2019 - Elsevier
Fabrication of stable nonlinear optical materials is highly demanding due to their
widespread applications in optical and optoelectronic devices. Novel inorganic complexes …