Related Experiment Video
Updated: Jun 10, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Graphene nanoribbon band-gap expansion: broken-bond-induced edge strain and quantum entrapment
Xi Zhang1, Jer-lai Kuo, Mingxia Gu
1School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798. ECQSun@ntu.edu.sg.
Abstract:
An edge-modified tight-binding (TB) approximation has been developed, enabling us to clarify the energetic origin of the width-dependent band gap (E(G)) expansion of the armchaired and the reconstructed zigzag-edged graphene nanoribbons with and without hydrogen termination. Consistency between the TB and the density-function theory calculations affirmed that: (i) the E(G) expansion originates from the Hamiltonian perturbation due to the shorter and stronger bonds between undercoordinated atoms, (ii) the combination of the edge-to-width ratio with a local bond strain up to 30% and the associated 152% potential well depression determines the width dependent E(G) change; and, (iii) hydrogen termination affects insignificantly the band gap width as the H-passivation minimizes the midgap impurity states.
Related Concept Videos
Energy Bands in Solids
Band Formation:
When atoms are brought close together, as in a solid, these discrete energy levels begin to split due to the overlap of electron orbitals from adjacent atoms. This split occurs because of the Pauli exclusion principle, which states that no two...
Elastic Strain Energy for Shearing Stresses
Bonding in Metals
Band Theory
The energy difference between these bands is known as the band gap.
Conductor, Semiconductor,...

