Related Experiment Video
Updated: Sep 24, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Electronic structure of two-dimensional In and Bi metal on BN nanosheets
Maolin Bo1, Jibiao Li1, Chuang Yao1
1Key Laboratory of Extraordinary Bond Engineering and Advanced Materials Technology (EBEAM) of Chongqing, Yangtze Normal University Chongqing 408100 China leili16@yznu.edu.cn 20090008@yznu.cn.
Abstract:
The electronic structures of two-dimensional (2D) indium (In) and bismuth (Bi) metal on BN nanosheets are systematically studied using hybrid density functional theory (DFT). We found that 2D In and Bi metal effectively modulate the band gap of a BN nanosheet. We also found that the indirect band gap of the 2D In and Bi metal electronic structures are 0.70 and 0.09 eV, respectively. This modulation originates from the charge transfer between the 2D metal and BN nanosheet interfaces, as well as from the electron redistribution of the In/BN and Bi/BN heterojunctions of the s and p orbitals. Our results provide an insight into 2D In/BN and Bi/BN heterojunctions, which should be useful in the design of 2D In and Bi metal-semiconductor-based devices.
Related Concept Videos
Band Theory
The energy difference between these bands is known as the band gap.
Conductor, Semiconductor,...
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...
Exceptions to the Octet Rule
Valence Bond Theory
Electron Configurations
The relative energies of the subshells determine the order in which atomic orbitals are filled (1s, 2s, 2p, 3s, 3p,...
Molecular Orbital Theory II

