Details

Autor(en) / Beteiligte

• Thapa, Ranjit
• Das, G.P.

Titel

Optical and vibrational properties of hydrogenated BN-sheet: First principles study

Ist Teil von

• Applied surface science, 2013-11, Vol.284, p.638-643

Ort / Verlag

Amsterdam: Elsevier B.V

Erscheinungsjahr

2013

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• •IR and Raman analysis could be used to investigate the type of conformer.•Shrinkage of lattice parameter, results in blue shift of Raman frequency.•Formation of shallow donor level due to hydrogenation.•Chair conformer properties are largely differ from Boat and Stirrup conformer. In this work IR, Raman and optical properties of three conformers (Chair, Boat and Stirrup) of hydrogenated BN (BHNH) sheet are presented in detail. The blue shift of Raman peak corresponding to the BN vibrational mode (E2g) within h-BN layers can be attributed to shrinkage of lattice parameter. The phonon dispersion and density of phonon states are studied in depth to explore the nature of vibrational bonding in the three conformers of BHNH sheet. Vibrational study reveals that all the three conformers are very much stable. The dielectric and absorption spectra are different for Chair, Boat and Stirrup conformer and also compared with h-BN sheet. The estimated results indicate that IR spectra and Raman shift can be a useful technique to investigate the formation of BHNH sheet and to make a distinction between the three conformers.