L. S. Taura

Electronic Structure and IR Spectra Analysis of Tetrathiafulvelene (TTF) Using RHF and DFT Quantum Mechanical Methods

L. S. Taura, Rabiu Nuhu Muhammad, Abdullahi Lawal & A. S. Gidado · Journal of Energy Research and Reviews · 2022

Tetrathiafulvalene (C6H4S4) is an organosulfur compound used in the manufacture of organic optoelectronic materials. Restricted Hartree-Fock (RHF) and Density Functional Theory (DFT) were employed for the study of the optimized molecular structure of TTF using different basis set...

Open access Research Article 10.9734/jenrr/2022/v10i430262

Structural, Electronic and Optical Properties of Stanene Doped Beryllium: A First Principle Study

L. S. Taura, Isah Abdulmalik, A. S. Gidado & Abdullahi Lawal · Physical Science International Journal · 2021

Stanene is a 2D hexagonal layer of tin with exceptional electronic and optical properties. However, the semiconductor applications of stanene are limited due to its zero band-gap. However, doping stanene could lead to a band gap opening, which could be a promising material for el...

Open access Research Article 10.9734/psij/2021/v25i430251

Solvent Effects on the Structural, Electronic, Non-Linear Optical and Thermodynamic Properties of Perylene Based on Density Functional Theory

N. M. Sulaiman, L. S. Taura, Abdullahi Lawal, A. S. Gidado & A. Musa · Journal of Materials Science Research and Reviews · 2019

Perylene (C20H12) is an important member of the polycyclic aromatic hydrocarbons (PAHs) that has a wide applications such as organic photovoltaic cells, field effect transistors and biosensors. Optimized bond lengths and bond angles, HOMO-LUMO energy gap, global chemical indices,...

Open access Research Article