Atomic chains of group-IV elements and III-V and II-VI binary compounds studied by a first-principles pseudopotential method

Abstract

Using the first-principles plane wave pseudopotential method we have studied structural, electronic, and transport properties of atomic chains of group-IV elements and group III-V and group II-VI binary compounds. Several materials which are insulating or semiconducting in bulk are found to be metallic in nanowire structures. Our calculations reveal that monatomic chains of Si, Ge, and Sn elements, and of binary compounds such as InP, GaAs, and AlSb, are stable and metallic. On the other hand, compound wires of BN, SiC, GaN, ZnSe, and several others have semiconducting or insulating properties. Ideal mechanical strength calculations show that some of these atomic chains can sustain strains of up to = 0.3. We have presented ab initio electron transport calculations for Si and AlP linear chain segments in between Al electrodes. Conductance of Si monatomic chains displays some nontrivial features as the number of atoms in the chain is varied or as the chain is strained. In addition to single atomic chain structures, junctions and grid structures of Si are investigated.

Stable, one-dimensional suspended and supported monatomic chains of pnictogens: a metal–insulator framework

“…[11][12][13][14] While research on metal monatomic chains is progressing, the synthesis of carbon nanotubes 15 and then graphene 1 created a renewed interest not only in carbon monatomic chains, [16][17][18][19] but also in other group-IV element and III-V compound chains. 20 Further to the stability issues and quantized conductance, half-metallic behaviors and also size dependent ferromagneticantiferromagnetic alternation were reported for monatomic chains of carbon-transition metal compounds. 16,21 In the meantime, research shifted to magnetization, not only in carbon chains, 22 but also in chains of transition metal atoms.…”

Two- and One-Dimensional Honeycomb Structures of Silicon and Germanium

“…LB) and low-angle (i.e. HB) atomic chains [13,14], only C and BN form stable linear atomic chains [14,15]. That C and BN form linear 1D atomic chains and 2D planar honeycomb structures arises from the strong π-bonding.…”

The effect of stretching or buckling behavior on the charge distribution of C, Si, P and S single atom chains

“…With the development of techniques such as scanning tunneling microscopy (STM) and mechanically controllable cleave junction (MCBJ), it is possible to design and fabricate smaller isolated silicon atom chains. Senger et al [24][25][26][27][28] calculated the structure and conductivity of Si and other atomic chains, and found that Si chain structure is stable and show a metal conductivity property, and Liu et al [29] calculated the properties of electron transport through linear silicon atomic chain. Fujimori et al [30] researched the conducting properties of sulfur chains inside carbon nanotubes.…”