Engineering the electronic and optical properties of monolayer silicon carbide via molecular doping
Journal
Ceramics International
ISSN
0272-8842
Date Issued
2025-07-16
Author(s)
Abstract
Two-dimensional silicon carbide (2DSiC) has emerged as a promising material due to its exceptional electronic and thermal properties, yet its electronic and optical characteristics remain tunable for enhanced functionality. Using density functional theory calculations, we demonstrate that molecular doping provides an effective approach for modulating the electronic structure and optical absorption of 2DSiC. Tetrathiafulvalene (TTF) induces n-type doping, while electron-withdrawing molecules such as F4TCNQ and TCNQ enable p-type doping, with charge transfer and band alignment dependent on molecular adsorption. The doping efficiency is further tunable under an external electric field, which influences both charge transfer and molecular energy levels relative to the valence band maximum. Additionally, molecular adsorption significantly enhances 2DSiC's optical absorption in the visible-light regime, with CCO, CN6-CP, F4TCNQ, and TCNQ exhibiting distinct absorption peaks, improving 2DSiC's suitability for solar energy harvesting. These findings establish molecular doping and electric field modulation as powerful strategies for engineering 2DSiC-based optoelectronic and nanoelectronic devices.
SDGs
Publisher
Elsevier BV
Type
journal article