Transport Phenomenon in Boron–GroupV Linear Atomic Chains Under Tensile Stress for Nanoscale Devices and Interconnects: First Principles Analysis

Abstract

Density functional theory and nonequilibrium Green’s function-based first principle calculations have been performed for an in-depth analysis of infinitely long boron–groupV (N, P, As, and Sb) linear atomic chains (LACs) under tensile stress. The analysis revealed the presence of dative bond among the atoms of LAC, and loses stability of the structures with applied stress. The boron phosphide (BP) LAC demonstrates superior withstanding capability against external tensile stress than the other LACs studied. Boron arsenide and boron antimonide (BSb) LACs are observed to offer remarkable electrical as well as thermal transport in comparison to boron nitride and BP counterparts. Out of the four LACs examined, BSb LAC is observed as the best contender for nanoscale interconnects, while BP LAC scrutinized to be a suitable candidate for channel material of nanoscale devices.