Energetics and stability of dangling-bond silicon wires on H passivated Si(100)

Abstract

We evaluate the electronic, geometric and energetic properties of quasi 1-D wires formed by dangling bonds on Si(100)-H (2 x 1). The calculations are performed with density functional theory (DFT). Infinite wires are found to be insulating and Peierls distorted, however finite wires develop localized electronic states that can be of great use for molecular-based devices. The ground state solution of finite wires does not correspond to a geometrical distortion but rather to an antiferromagnetic ordering. For the stability of wires, the presence of abundant H atoms in nearby Si atoms can be a problem. We have evaluated the energy barriers for intradimer and intrarow diffusion finding all of them about 1 eV or larger, even in the case where a H impurity is already sitting on the wire. These results are encouraging for using dangling-bond wires in future devices.

arXiv comment8 pages, 6 figures

References in corpus (7)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Linear-scaling ab-initio calculations for large and complex systems
• A spin-polarised first principles study of short dangling bond wires on Si(001)
• Small polaron formation in dangling-bond wires on the Si(001) surface
• Soliton effects in dangling-bond wires on Si(001)
• Theoretical Study of Magnetic Moments Induced by Defects at the SiC (110) Surface

Cited by in corpus (6)

• Single Electron Dynamics of an Atomic Silicon Quantum Dot on the H-Si(100) 2x1 Surface
• Optimizing surface defects for atomic-scale electronics: Si dangling bonds
• Elastic transport through dangling-bond silicon wires on H passivated Si(100)
• Search for a Metallic Dangling-Bond Wire on $n$-doped H-passivated Semiconductor Surfaces
• Spin transport in dangling-bond wires on doped H-passivated Si(100)
• Antiferromagnetic ordering of dangling-bond electrons at the stepped Si(001) surface