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

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.

I. Introduction

The investigation of stability and electronic properties of linear atomic chains (LACs) of metals and semiconductors has become an extensive area of research due to their possible applications in channels and interconnects of nanoelectronic devices. Though the existence of LACs has been rejected by Landau’s theory, these structures witnessed to exist in reality in many experimental and theoretical reports [1]–[6], where the stability and remarkable properties of these structures were reported. Rodrigues and Ugarte [4] reported the experimental realization and structural analysis of gold LAC using high resolution-transmission electron microscopy (HRTEM), while Coura et al. [3] explained both experimental as well as theoretical realization and analysis through HRTEM and tight binding molecular dynamics, respectively. A similar analysis of copper LAC based on HRTEM and tight binding molecular dynamics was reported elsewhere [5], [6]. Density functional theory (DFT) has been used as an effective method to analyze electronic and transport properties in carbon atomic chains, recently [7]–[9], where Cretu et al. [9] went a step ahead to report the transport properties of carbon LAC under strain, and observed a relatively low electrical conductivity due to cumulene(=C=C=C=C=) to polyyne(———) transformation of the atomic structure and strain induced band gap. In recent years, the nanostructures of III–V compound semiconductors have attracted the scientific community, owing to their promising physical properties and wide range of applicability, especially the boron–groupV compounds. Cretu et al. [10] in their other work discussed the experimental realization and molecular dynamics-based analysis of boron nitride (BN) and boron LACs, while Abdurahman et al. [11] presented the theoretical structural analysis of infinitely long BN LAC along with infinitely long Carbon LAC at various levels of theory. In this paper, we report the structural, electronic, and transport (electrical and thermal) properties of boron–groupV LACs, viz., BN LAC, boron phosphide (BP) LAC, boron arsenide (BAs) LAC, and boron antimonide (BSb) LAC, in reference to their possible applications in nanoscale devices and interconnects.