Role of structural modifications in low-dimensional systems for opto-electronics and molecular recognitions: a computational study

Abstract

Low-dimensional systems recently have gained huge amount of scienti c interest in the eld of nanoscience and nanotechnology because of their unique electronic, optical and mechanical properties.[1{3] The appearance of interesting novel phenomena in these materials, many of which are not observed in bulk systems, has made them really attractive to investigate.[3, 4] The interesting properties emerge in these systems due to the quantum con- nement e ects which prevail in low dimensions.[5{7] The motions of microscopic degrees of freedom of electrons, phonons etc. get constrained due to the reduction of length scale in these materials. In such a situation, electronic correlations and restricted boundary conditions introduce various exotic properties in these materials,[6, 8, 9] e.g., decrease in con ning dimension leads to discrete energy levels and this, in turn, increases or widens up the band gap of a low dimensional material.