Title :
Electronic and transport properties of BN sheet on adsorption of amine (NH2) group
Author :
Bhat, Chetan ; BrajPuriya, Ranjeet ; Mishra, Pankaj ; Jain, Sumit Kunar ; Srivastava, Anurag
Author_Institution :
Amity Sch. of Eng. Technol., Amity Univ., Noida, India
Abstract :
In this paper, interactions of amine group (NH2) with pristine Boron Nitride sheet (BN sheet) has been investigated using a density functional theory based ab-initio approach. Stability and electronic properties have been analysed at distinct positions of NH2 on 2-D Boron Nitrite sheet. It has been observed that on placing the NH2 group at the centre of the hexagon of the BN sheet, it becomes metallic. However, for other positions significant decrease in the band gap is observed which means that BN sheet is highly sensitive to amine group. Further, non equilibrium greens function (NEFG) has been utilized to validate the sensing of NH2 by BN sheet on best suitable site in terms of current- voltage relationship.
Keywords :
Green´s function methods; III-V semiconductors; ab initio calculations; adsorption; boron compounds; chemical sensors; density functional theory; energy gap; organic compounds; wide band gap semiconductors; BN; NH2 sensor; ab initio calculation; amine group adsorption; band gap; current-voltage relationship; density functional theory; electronic properties; hexagon boron nitride sheet; metallic phase; nonequilibrium Green´s function method; stability properties; transport properties; Adsorption; Boron; Bridges; Educational institutions; Graphene; Photonic band gap; Sensors; Amine group; Boron Nitride Sheet; Conductance; Sensor; ab-initio;
Conference_Titel :
Industrial and Information Systems (ICIIS), 2014 9th International Conference on
Conference_Location :
Gwalior
Print_ISBN :
978-1-4799-6499-4
DOI :
10.1109/ICIINFS.2014.7036653
