Guangzhao Wang
Huabing Yin
San-Dong Guo
Yee Sin Ang- 1Key Laboratory of Extraordinary Bond Engineering and Advanced Materials Technology of Chongqing, School of Electronic Information Engineering, Yangtze Normal University, Chongqing, China
- 2Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng, China
- 3School of Electronic Engineering, Xi’an University of Posts and Telecommunications, Xi’an, China
- 4Science Mathematics and Technology Cluster, Singapore University of Technology and Design, Singapore, Singapore
Editorial on the Research Topic
Calculation and design of two-dimensional thermoelectric and piezoelectric materials
Introduction
Two-dimensional (2D) materials have been widely applied in various fields from science to engineering due to their fascinating physical and chemical properties [1–3]. 2D thermoelectric/piezoelectric materials could directly convert thermal/mechanical energy into electrical energy, which could solve the energy problems and relieve environmental pollution. Though the thermoelectric or piezoelectric properties of a large amount 2D materials including graphene, hexagonal boron nitride, arsenene, metal carbides and nitrides (MXenes), and transition metal dichalcogenides (TMDs) have been detailedly investigated, these performance has not yet met the requirements for commercial applications. Usually, the thermoelectric/piezoelectric properties could be improved by developing 2D material, doping, straining engineering, chemical functionalization, etc. [4–7] Furthermore, some novel physical properties including magnetism, topology, and valley may appear in some 2D materials. The combination of thermoelectricity/piezoelectricity with other unique properties may lead to novel device applications or scientific breakthroughs in new physics. Combining the advantages of thermoelectricity/piezoelectricity with other unique properties may result in new physical breakthroughs or novel device applications. Thus, designing and developing novel thermoelectric/piezoelectric materials is full of significance.
In this Research Topic “Calculation and design of two-dimensional thermoelectric and piezoelectric materials,” we have collected a total of 13 articles including the recent progress in thermoelectricity, magnetism, topology, photocatalysis, and noise reduction. Next, we briefly summarize the research highlights about these fascinating studies.
Thermoelectricity
The thermoelectric effect could convert mechanical energy into electrical energy, thus providing a considerable solution to address environmental and energy issues. With the help of first-principles calculations and Boltzmann transport theory, Li et al. predicted the electronic and thermoelectric properties of pentagonal PdX2 (X = Se, Te) monolayers (MLs). The maximum thermoelectric figure of merit (ZT) reaches 6.6 (or 4.4) for p-type (or n-type) PdTe2, which is a potential thermoelectric candidate. Yin et al. theoretically predicted 2D TlInSe3 to be a promising thermoelectric material with a high ZT value of 4.15 at 500 K. Cui et al. explored the thermal properties of biphenylene by non-equilibrium molecular dynamics calculations, and they found that the thermal conductivity of biphenylene is isotropic and sensitive to size and temperature. The graphene/biphenylene lateral heterojunction possesses an interface thermal conductance of about 2.84 × 109 WK−1m−2. Furthermore, the interface thermal conductance could be obviously tuned by strain.
Magnetism
2D ferromagnetic and antiferromagnetic materials provides a novel platform for the application of spintronics. Tu et al. summarized the recent progress of 2D intrinsic Cr-based ferromagnetic semiconductors from the theoretical perspective, and showcased the importance of first-principles calculations in designing new 2D ferromagnetic semiconductors. Wang et al. summarized the magnetic, electronic, topological, spin-transport properties, and potential applications of a series of spin-gapless semiconductors including 2D oxalate-based metal-organic frameworks (MOFs), Fe2I2 ML, Cr2X3 (X = S, Se, and Te) ML, CrGa2Se4 ML, HK Mn-cyanogen lattice, MnNF ML, and Fe4N2 pentagon crystal. Kang et al. found that Cr2Ge2Te6 switches from semiconductor to metal by adsorption Ti or Fe atoms, while Cr2Ge2Te6 changes from semiconductor to half-metal by adsorption of Sc, V, Co., Ni, or Cu atoms. Moreover, the adsorption of 3d transition metal atoms obviously enhance the Curie temperature Cr2Ge2Te6. Chen et al. predicted MnSi2N4 ML to be an antiferromagnetic semiconductor, and external strain could effectively tune its antiferromagnetic coupling. Furthermore, MnSi2N4 ML shows half-metallic ferromagnetism when an external magnetic field is applied. Wang et al. predicted 2D ferromagnetic GdScSi and GdScGe MLs to possess good dynamical, thermal, and mechanical stabilities. More excitingly, the Curie temperatures of GdScSi ML (470 K) and GdScGe ML (495 K) are above room temperature. Zhang et al. found that Ti and Ge doped 2D SiC systems are nonmagnetic semiconductors, Sc and Al doped 2D SiC systems are magnetic metals, and V, Cr, Mn, Fe, Co., and Zn doped 2D SiC systems are magnetic semiconductors. Yang et al. summarized the electronic, magnetic, and transport properties of Mn2CoAl bulk and Mn2CoAl-based films including Mn2CoAl bulk, Mn2CoAl 001 surface, various types of Mn2CoAl films, Mn2CoAl/GaAs, MgO/Mn2CoAl/Pd, Mn2CoAl/Ag/Mn2CoAl.
Topology, photocatalysis, and noise reduction
Yang et al. demonstrated tetragonal Na2Zn2O3 to host charge-two Dirac point phonons and charge-two Weyl point phonons at high-symmetry points. Shen et al. prepared a three-dimensional porous structured ZnO/graphene/graphene oxide/multi-walled carbon nanotube (ZnO/G/GO/MCNT) composite aerogels and reported its photocatalytic efficiency for Rhodamine B (RhB) degradation is 3.3 times higher than that of ZnO. Ren et al. performed a structural model of a stranding machine to obtain the first eight orders of inherent frequencies and vibration patterns, and found that the resonant frequency could be avoided and the vibration reduction could be achieved by increasing the wall thickness of the bearing seat.
We hope that this Research Topic could provide guidance for developing novel thermoelectric, magnetic, topological, photocatalytic materials, and reducing noise. Finally, we thank to all the authors, reviewers, and editors who have made contributions to this Research Topic.
Author contributions
GW and HY prepared the first draft, while S-DG and YSA revised the manuscript. All authors contributed to the article and approved the submitted version.
Funding
This work was supported by the Science and Technology Research Program of Chongqing Municipal Education Commission, China under grant No. KJQN202201405.
Conflict of interest
The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest.
Publisher’s note
All claims expressed in this article are solely those of the authors and do not necessarily represent those of their affiliated organizations, or those of the publisher, the editors and the reviewers. Any product that may be evaluated in this article, or claim that may be made by its manufacturer, is not guaranteed or endorsed by the publisher.
References
1. Mas-Balleste R, Gomez-Navarro C, Gomez-Herrero J, Zamora F. 2D materials: To graphene and beyond. Nanoscale (2011) 3(1):20–30. doi:10.1039/C0NR00323A
2. Novoselov KS, Mishchenko A, Carvalho A, Castro Neto AH. 2D materials and van der Waals heterostructures. Science (2016) 353(6298):aac9439. doi:10.1126/science.aac9439
3. Wang G, Chang J, Tang W, Xie W, Ang YS. 2D materials and heterostructures for photocatalytic water-splitting: A theoretical perspective. J Phys D: Appl Phys (2022) 55(29):293002. doi:10.1088/1361-6463/ac5771
4. Shi XL, Zou J, Chen ZG. Advanced thermoelectric design: From materials and structures to devices. Chem Rev (2020) 120(15):7399–515. doi:10.1021/acs.chemrev.0c00026
5. Liu W, Hu J, Zhang S, Deng M, Han CG, Liu Y. New trends, strategies and opportunities in thermoelectric materials: A perspective. Mater Today Phys (2017) 1:50–60. doi:10.1016/j.mtphys.2017.06.001
6. Cui C, Xue F, Hu WJ, Li LJ. Two-dimensional materials with piezoelectric and ferroelectric functionalities. npj 2D Mater Appl (2018) 2(1):18. doi:10.1038/s41699-018-0063-5
Keywords: thermoelectricity, piezoelectricity, magnetism, topology, photocatalysis
Citation: Wang G, Yin H, Guo S-D and Ang YS (2023) Editorial: Calculation and design of two-dimensional thermoelectric and piezoelectric materials. Front. Phys. 11:1244195. doi: 10.3389/fphy.2023.1244195
Received: 22 June 2023; Accepted: 12 July 2023;
Published: 21 July 2023.
Edited and reviewed by:
Malgorzata Biczysko, Shanghai University, ChinaCopyright © 2023 Wang, Yin, Guo and Ang. 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) and the copyright owner(s) 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: Guangzhao Wang, d2FuZ3lhbjY5MzBAeXpudS5lZHUuY24=; San-Dong Guo, c2FuZG9uZ3l1d2FuZ0AxNjMuY29t; Yee Sin Ang, eWVlc2luX2FuZ0BzdXRkLmVkdS5zZw==
†These authors have contributed equally to this work