Δημοσιεύσεις

Project Acronym: ATON
Title: ATOmic scale modelling in Nitride semiconductors
Affiliation: aristotle university of thessaloniki
Pi: Joseph Kioseoglou
Research Field: chemical sciences and materials

Intrinsic point defects in buckled and puckered arsenene: a first-principles study
by Iordanidou, K., Kioseoglou, J., Afanas'ev, V. V., Stesmans, A. and Houssa, M.
Abstract:
Using first-principles calculations, we study the structural, energetic, and electronic properties of various point defects in arsenene. Stone-Wales defects are found to be thermodynamically favorable and are predicted to be stable at room temperature. Defects are found to significantly influence the electronic properties in buckled phase. In particular, single vacancies generate gap states whereas strain induced states close to the valence and conduction band edges are observed for Stone-Wales and di-vacancy defects. The computed band structures of di-vacancy defects in puckered phase are less disturbed compared to the corresponding band structures in the buckled one. The influence of a hydrogen-rich atmosphere on the electronic properties of defective arsenene is also investigated. Hydrogen termination of mono/di-vacancies is an exothermic process which removes all defect induced gap states.
Reference:
Intrinsic point defects in buckled and puckered arsenene: a first-principles study (Iordanidou, K., Kioseoglou, J., Afanas'ev, V. V., Stesmans, A. and Houssa, M.), In Phys. Chem. Chem. Phys., The Royal Society of Chemistry, volume 19, 2017.
Bibtex Entry:
@article{C7CP00040E,
 author = {Iordanidou, K. and Kioseoglou, J. and Afanas{'}ev, V. V. and Stesmans, A. and Houssa, M.},
 title = {Intrinsic point defects in buckled and puckered arsenene: a first-principles study},
 journal = {Phys. Chem. Chem. Phys.},
 year = {2017},
 bibyear = {2017},
 volume = {19},
 issue = {15},
 pages = {9862-9871},
 publisher = {The Royal Society of Chemistry},
 doi = {10.1039/C7CP00040E},
 url = {http://dx.doi.org/10.1039/C7CP00040E},
 abstract = {Using first-principles calculations{,} we study the structural{,} energetic{,} and electronic properties of various point defects in arsenene. Stone-Wales defects are found to be thermodynamically favorable and are predicted to be stable at room temperature. Defects are found to significantly influence the electronic properties in buckled phase. In particular{,} single vacancies generate gap states whereas strain induced states close to the valence and conduction band edges are observed for Stone-Wales and di-vacancy defects. The computed band structures of di-vacancy defects in puckered phase are less disturbed compared to the corresponding band structures in the buckled one. The influence of a hydrogen-rich atmosphere on the electronic properties of defective arsenene is also investigated. Hydrogen termination of mono/di-vacancies is an exothermic process which removes all defect induced gap states.},
}