Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

All submissions of the EM system will be redirected to Online Manuscript Submission System. Authors are requested to submit articles directly to Online Manuscript Submission System of respective journal.


Electronic and optical studies of Cu2O with oxygen defects: A DFT approach

Author(s): K. Vijay Anand, S. Shalini and D. Balamurugan

Systematic examination of Cu2O super cell with and without oxygen defects by using DFT method in SIESTA package. Structural, electrical, optical and HOMO-LUMO properties of Cu2O super cell was analyzed by Generalized Gradient Approximation (GGA). From the band structure, we observed that the removal of oxygen tends to decrease the band gap. The electronic properties such as HOMO-LUMO energy level, ionization potential and electron affinity were studied in DFT method. It was observed that the absorption coefficient was decreased with increasing of oxygen vacancies.


SCImago Journal & Country Rank
Recommended Conferences
bornova escort karşıyaka escort osmangazi escort buca escort anne porno fetiş porno anal porno bartın escort burdur escort eskişehir escort escort izmir bursa escort porno escort bayan