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- King Abdulaziz UniversitySA5 papers
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4 papers · 1 filter
Point defect formation energies in graphene from diffusion quantum Monte Carlo and density functional theory
D. M. Thomas, Y. Asiri, N. D. Drummond
Density functional theory (DFT) is widely used to study defects in monolayer graphene with a view to applications ranging from water filtration to electronics to investigation of r…
Strain induced large enhancement of thermoelectric figure-of-merit () in transition metal dichalcogenide monolayers ZrX (X= S, Se, Te)
Ransell D'Souza, Sugata Mukherjee, Sohail Ahmad
Two-dimensional group IV transition-metal dichalcogenides have encouraging thermoelectric applications since their electronic and lattice properties can be manipulated with strain.…
Extrinsic n-type semiconductor transition in ZrSe2 with the metallic character through hafnium substitution
Zahir Muhammad, Yuliang Li, Sami Ullah +7
Two dimensional layered materials exhibit versatile electronic properties in their different phases. The intrinsic electronic properties of these materials can be modulated through…
Molecular structure, vibrational, photophysical and nonlinear optical properties of L-threoninium picrate: A first-principles study
S. AlFaify, Mohd. Shkir, M. Arora +5
In this work, different computational methods such as HF, B3LYP, range separated functionals (CAM-B3LYP and LC-BLYP) with 6-31G* basis set were applied to investigate the electroni…