Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry
ISSN: 0975-413X
Abstract
Exploring structural stability and electronic properties of SnSe nanostructures-A DFT study
Author(s): V Nagarajan and R Chandiramouli*The realistic nanostructure of pure, defect structure, cadmium and sulfur substituted cube & hexagonal SnSe nanostructures are optimized and successfully simulated using B3LYP/LanL2DZ basis set. The structural stability of SnSe nanostructures are discussed in terms of calculated energy and vibrational studies. The ionization potential, electron affinity and HOMO – LUMO gap influence the electronic properties of SnSe nanostructures. The point group, dipole moment, chemical hardness and chemical potential for pure, defect structure and cadmium & sulfur substituted SnSe nanostructures are also reported. The present work provides the information to tailor SnSe nanostructures by substitution impurities and defect in the nanostructure that improves the electronic properties and structural stability which finds its potential importance in optoelectronic applications.
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Citations : 15261
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