Mechanical and electrical properties of functionalized graphene nanoribbon: A study of reactive molecular dynamic simulation and density functional tight-binding theory

Abstract

Graphene has novel electronic structure, such as unusual transport properties, high carrier mobility and excellent mechanical properties like high Young's modulus. These properties can be modified by many methods, such as functionalized with adding chemical groups, cutting graphene as a nanoribbon and Appling a stress along graphene. In this work, we studied the mechanical and electrical properties of functionalized graphene nanoribbon with –NH2, –CH3, –OH, –C5H6 groups. In mechanical section, we calculated Young's modulus of functionalized graphene nanoribbon as a function of temperature by method of reactive molecular dynamic simulation. Our results show that Young's modulus decrease by increasing temperature. Also we studied the effect of functionalized groups on Young's modulus. We show that Young's modulus decreases by adding these groups. It is in the order of Y (nanoribbon)>Y (NH2)>Y (C6H5)>Y (OH)>Y (CH3). In electrical section, we calculated current–voltage curve for functionalized nanoribbon with density functional tight-binding method at two different 0% and 5% strain. We found for both strains, the functionalized groups decrease the electrical resistance of nanoribbon and increase its current. The relationship of the current is in the order of I(CH3) >I(C5H6) >I(NH2) >I(OH) >I (nanoribbon).