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In this work, we investigate the defect structure of silicene with a vancacy and the adsorption mechanism of isopropanol on the surface of defected silicene by employing the Density Functional Theory method. | VNU Journal of Science Mathematics Physics Vol. 36 No. 3 2020 92-99 Original Article Absorption of Isopropanol on Surface of Defect Silicene Vo Van On1 Pham Trong Lam1 2 Dinh Van An1 2 1 Group of Computational Physics and Simulation of Advanced Materials Institute of Applied Technology Thu Dau Mot University 6 Tran Van On street Phu Hoa ward Thu Dau Mot Binh Duong Vietnam 2 Nanotechnology Program VNU Vietnam Japan University Luu Huu Phuoc My Dinh I Nam Tu Liem Hanoi Vietnam Received 18 May 2020 Revised 06 July 2020 Accepted 15 July 2020 Abstract In this work we investigate the defect structure of silicene with a vancacy and the adsorption mechanism of isopropanol on the surface of defected silicene by employing the Density Functional Theory method. The adsorption profile was determined based on the van der Waals functional optPBE-vdW and the charge transfer between isopropanol and silicence was calculated by Bader charge analysis method. In the defected silicene Si vacancy preferably forms on the lower layer of the bulking structure. As a Si vacancy is introduced silicene exhibits a metallic behaviour with zero bandgap. Due to the losing electron of the defected silicene isopropanol is adsorbed on the surface with the most favourable adsorption configuration in which oxygen atom towards the surface of silicene. Isopropanol adsorption on the defected silicene opens a tunnelling gap resulting in the milli-gap characteristics of the adsorbed silicene system. The adsorption profile of this volatile organic compound on the defected silicene implies the physics adsorption characteristics. The adsorption energy for isopropanol was found to be -0.40 eV. In addition the charge transfer of 0.24 electron was obtained. Keywords Adsorption Silicene DFT theory Defect isopropanol Volatile Organic Compound. 1. Introduction Silicene is a novel 2D material with many promising properties for application in electronics 1 9 . Silicence is also strongly expected to be a high sensitive
