ORIGINAL RESEARCH
Adsorption of VOCs onto Single Vacancy
Defected Germanene Monolayer: a Study
on Their Structure and Electronic Properties
by DFT Calculations
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1
Institute of Applied Technology, Thu Dau Mot University, 06 Tran Van On Street, Phu Hoa Ward,
Thu Dau Mot City 750000, Binh Duong Province, Vietnam
2
Big Data and Data Analytics Group, Center for Forecasting Study, Thu Dau Mot University, 06 Tran Van On Street,
Phu Hoa Ward, Thu Dau Mot City 750000, Binh Duong Province, Vietnam
Submission date: 2023-01-13
Final revision date: 2023-04-11
Acceptance date: 2023-04-17
Online publication date: 2023-05-10
Publication date: 2023-06-23
Pol. J. Environ. Stud. 2023;32(4):3255-3265
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ABSTRACT
The two-dimensional germanene material is one of the potential candidates for sensor applications
for gases such as VOCs due to its unique structural and electronic properties. The fabrication of
these materials is practically not free from defects in the material. Therefore, to better understand
the structural and electronic properties of this material when adsorbing VOCs, this study performed
DFT calculations of single vacancy-defected monolayer germanene when adsorbing molecules such as
acetone, propanol, and toluene. These DFT calculations took into account the intermolecular Van der
Waal interactions between germanene and the adsorbed gases. The model of the germanene monolayer
is a 4×4 supercell lacking a Ge atom with a distance between the two layers of 30 Å. The results show
that the single vacancy-defected monolayer germanene has two stable configurations with a not-toolarge
difference in energy. Adsorption of molecules such as acetone, propanol, and toluene onto these
monolayers is physisorption (adsorption energies in the range of -0.205 eV to -0.421 eV), however,
they also affect the structural and bandgap properties of these monolayers. The bandgap change of the
systems in the presence of these adsorptions is not as large (bandgap changes in about 3 meV - 40 meV)
as chemical adsorption. Frontier orbitals such as HOMO (highest occupied molecular orbital) and
LUMO (lowest unoccupied molecular orbital) of the VOCs are located quite far from the Dirac points
(Fermi level) of the defected germanenes. The negative charge transfer from the defected germanenes
to the VOC molecules decreases in the order: Ge31A-Ace > Ge31A-Prol>Ge31B-Ace>Ge31A-Tol>Ge31B-Prol>Ge31B-Tol. The signals of this small change will help in determining the type and
concentration of these gases when applying these monolayers as sensors.