ORIGINAL RESEARCH article
Front. Phys.
Sec. Chemical Physics and Physical Chemistry
Volume 13 - 2025 | doi: 10.3389/fphy.2025.1655987
This article is part of the Research TopicCalculation and Design of Two-dimensional Thermoelectric and Piezoelectric Materials, Volume IIView all 5 articles
First Principles Study on the Electronic and Optical Behavior of Atomically Thin MXene/MC (M = Si, Ge) Heterostructures
Provisionally accepted
- 1Wanjiang University of Technology, Maanshan, China
- 2Shenzhen Polytechnic University, Shenzhen, China
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Following the discovery of graphene, research on two-dimensional (2D) materials has surged. To enhance the performance and broaden the applications of these materials, heterostructures are formed by stacking two different layered materials through van der Waals (vdW) interactions. This study, based on first-principles calculations, explores the intriguing properties of heterostructures made from Zr2CO2, SiC, and GeC monolayers. The results indicate that the Zr2CO2/SiC and Zr2CO2/GeC vdW heterostructures retain their original band structure and exhibit robust thermal stability at 300 K.Additionally, the Zr2CO2/MC heterostructure, with an I-type band alignment, shows promise as a lightemitting device material. Charge transfer between Zr2CO2 and SiC (or GeC) monolayers are obtained as 0.1459 |e| and 0.0425 |e|, respectively. The potential drop across the interface for Zr2CO2/SiC and Zr2CO2/GeC is 6.457 eV and 3.712 eV, respectively. Besides, the Zr2CO2/SiC vdW heterostructure presents excellent carrier mobility along the transport direction (about 3656 cm 2 •V -1 •s -1 ). These heterostructures exhibit remarkable optical absorption, further demonstrating the potential of Zr2CO2/MC for optoelectronic applications. This study provides valuable theoretical insights for designing photocatalytic and photovoltaic devices using heterostructures.
Keywords: 2D materials, heterostructure, first-principles calculation, band structure, application
Received: 29 Jun 2025; Accepted: 23 Jul 2025.
Copyright: © 2025 Tao, Zhu and Li. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
* Correspondence: Zhengyang Zhu, Wanjiang University of Technology, Maanshan, China
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