Electronic Properties of Linear and Cyclic Boron Nanoribbons from Thermally-Assisted-Occupation Density Functional Theory

Abstract

Abstract It remains rather difficult for traditional computational methods to reliably predict the properties of nanosystems, especially for those possessing pronounced radical character. Accordingly, in this work, we adopt the recently formulated thermally-assisted-occupation density functional theory (TAO-DFT) to study two-atom-wide linear boron nanoribbons l-BNR[2,n] and two-atom-wide cyclic boron nanoribbons c-BNR[2,n], which exhibit polyradical character when the n value (i.e., the number of boron atoms along the length of l-BNR[2,n] or the circumference of c-BNR[2,n]) is considerably large. We calculate various electronic properties associated with l-BNR[2,n] and c-BNR[2,n], with n ranging from 6 to 100. Our results show that l-BNR[2,n] and c-BNR[2,n] have singlet ground states for all the n values examined. The electronic properties of c-BNR[2,n] exhibit more pronounced oscillatory patterns than those of l-BNR[2,n] when n is small, and converge to the respective properties of l-BNR[2,n] when n is sufficiently large. The larger the n values, the stronger the static correlation effects that originate from the polyradical nature of these ribbons. Besides, the active orbitals are found to be delocalized along the length of l-BNR[2,n] or the circumference of c-BNR[2,n]. The analysis of the size-dependent electronic properties indicates that l-BNR[2,n] and c-BNR[2,n] can be promising for nanoelectronic devices.