TY - JOUR
T1 - Superior sensing affinities of acetone towards vacancy induced and metallized ZnO monolayers
AU - Hussain, T.
AU - Vovusha, H.
AU - Umer, R.
AU - Ahuja, R.
PY - 2018/10/31
Y1 - 2018/10/31
N2 - The sensing propensities of acetone molecule towards zinc oxide monolayers (ZnO-ML) have been studied by means of density functional theory (DFT) calculations. Our van der Waals induced first principles calculations revealed that pristine ZnO-ML barely binds acetone, which limits its application as acetone sensing materials. However the formation of vacancies and foreign element doping improves acetone binding drastically. Among several defects, divacancy, and metal doping Li, Sc and Ti functionalization on ZnO-ML has been found the most promising ones. Presence of dangling electrons and partial positive charges in case of vacancy-induced and metallized ZnO-ML respectively, is believed to enhance the binding of acetone on the monolayers. The acetone-ZnO binding behavior has been further explained through studying the electronic properties by density of states and charge transfer mechanism though Bader analysis. Thus defected and metallized ZnO-ML could be a promising nano sensor for efficient sensing/capture of acetone. © 2018 Elsevier B.V.
AB - The sensing propensities of acetone molecule towards zinc oxide monolayers (ZnO-ML) have been studied by means of density functional theory (DFT) calculations. Our van der Waals induced first principles calculations revealed that pristine ZnO-ML barely binds acetone, which limits its application as acetone sensing materials. However the formation of vacancies and foreign element doping improves acetone binding drastically. Among several defects, divacancy, and metal doping Li, Sc and Ti functionalization on ZnO-ML has been found the most promising ones. Presence of dangling electrons and partial positive charges in case of vacancy-induced and metallized ZnO-ML respectively, is believed to enhance the binding of acetone on the monolayers. The acetone-ZnO binding behavior has been further explained through studying the electronic properties by density of states and charge transfer mechanism though Bader analysis. Thus defected and metallized ZnO-ML could be a promising nano sensor for efficient sensing/capture of acetone. © 2018 Elsevier B.V.
KW - Adsorption Defects Electronic properties Formation energies Monolayers Acetone Binding energy Calculations Charge transfer Density functional theory II-VI semiconductors Metallizing Metals Nanosensors Van der Waals forces Acetone molecules Binding behavio
UR - http://www.scopus.com/inward/record.url?scp=85049044753&partnerID=8YFLogxK
U2 - 10.1016/j.apsusc.2018.06.155
DO - 10.1016/j.apsusc.2018.06.155
M3 - Article
AN - SCOPUS:85049044753
SN - 0169-4332
VL - 456
SP - 711
EP - 716
JO - Applied Surface Science
JF - Applied Surface Science
ER -