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Molecules
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Physical Chemistry in Novel Two-Dimensional Nanomaterials
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Physical Chemistry in Novel Two-Dimensional Nanomaterials

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Physical Chemistry".

Deadline for manuscript submissions: closed (31 January 2024) | Viewed by 5716

Special Issue Editors

Dr. Jingyang You

E-Mail Website
Guest Editor
Department of Physics, Faculty of Science, National University of Singapore, Singapore 117551, Singapore
Interests: 2D materials; topological states; superconductivity; carbon materials
Dr. Jie Yang

E-Mail Website
Guest Editor
School of Physics and Microelectronics, Zhengzhou University, Zhengzhou 450001, China
Interests: 2D ferromagents; quantum transports; spintronics; nanoelectronics; sliding ferroelectrics
Dr. Yuanyuan Pan

E-Mail Website
Guest Editor
College of Physics, Qingdao University, Qingdao 266071, China
Interests: 2D materials; first-principles study; semiconductor-metal interface

Special Issue Information

Dear Colleagues,

Since the initial creation of graphene in 2004, many two-dimensional (2D) materials have been successfully synthesized, such as black phosphorus, silicene, germanene, transition metal chalcogenides, transition metal halides, etc. With the advancement of computing power in recent years, high-throughput computations based on density functional theory have predicted many 2D materials with excellent properties, such as magnetism, ferroelectricity, photoelectricity, non-trivial band topology, superconductivity, and so on, which provide promising candidate materials for experimental research and future device applications.

The Special Issue invites all contributions reporting on either theoretical or experimental studies about synthesis, properties, characterization, observations, and application of 2D van der Waals materials, nanomaterials, thin films, and etc. It covers studies related to understanding the physical chemistry as well as the tailored or unusual properties of materials. 

Dr. Jingyang You
Dr. Jie Yang
Dr. Yuanyuan Pan
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • 2D functional materials
  • thin films
  • synthesis
  • electronic properties
  • surfaces/interfaces

Published Papers (4 papers)

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Research

15 pages, 5075 KiB  
Article
Isotropic Contact Properties in Monolayer GeAs Field-Effect Transistors
by Weiqi Song, Haosong Liu, Feihu Zou, Yize Niu, Yue Zhao, Yao Cong, Yuanyuan Pan and Qiang Li
Molecules 2023, 28(23), 7806; https://doi.org/10.3390/molecules28237806 - 27 Nov 2023
Viewed by 796
Abstract
Owing to the tunable bandgap and high thermodynamic stability, anisotropic monolayer (ML) GeAs have arisen as an attractive candidate for electronic and optoelectronic applications. The contact properties of ML GeAs with 2D metal (graphene, Ti2CF2, V2CF2 [...] Read more.
Owing to the tunable bandgap and high thermodynamic stability, anisotropic monolayer (ML) GeAs have arisen as an attractive candidate for electronic and optoelectronic applications. The contact properties of ML GeAs with 2D metal (graphene, Ti2CF2, V2CF2, and Ti3C2O2) and Cu electrodes are explored along two principal axes in field-effect transistors (FET) by employing ab initio electronic structure calculations and quantum transport simulations. Weak van der Waals interactions are found between ML GeAs and the 2D metal electrodes with the band structure of ML GeAs kept the same, while there is a strong interaction between ML GeAs and the Cu metal electrode, resulting in the obvious hybridization of the band structure. Isotropic contact properties are seen along the two principal directions. P-type lateral Schottky contacts are established in ML GeAs FETs with Ti3C2O2, graphene, and Ti2CF2 metals, with a hole Schottky barrier height (SBH) of 0.12 (0.20), 0.15 (0.11), and 0.29 (0.21) eV along the armchair (zigzag) direction, respectively, and an n-type lateral Schottky contact is established with the Cu electrode with an electron SBH of 0.64 (0.57) eV. Surprisingly, ML GeAs forms ideal p-type Ohmic contacts with the V2CF2 electrode. The results provide a theoretical foundation for comprehending the interactions between ML GeAs and metals, as well as for designing high-performance ML GeAs FETs. Full article
(This article belongs to the Special Issue Physical Chemistry in Novel Two-Dimensional Nanomaterials)
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13 pages, 1884 KiB  
Article
Magnetic ε-Phosphorene for Sensing Greenhouse Gas Molecules
by Zengyao Wang, Hao Wu, Qingyun Wu, Yi-Ming Zhao and Lei Shen
Molecules 2023, 28(14), 5402; https://doi.org/10.3390/molecules28145402 - 14 Jul 2023
Cited by 1 | Viewed by 955
Abstract
It is critical for gas sensors that sense greenhouse gas molecules to have both good sensitivity and selectivity for water molecules in the ambient environment. Here, we study the charge transfer, IV curves, and electric field tuning of vanadium-doped monolayer ϵ-phosphorene as [...] Read more.
It is critical for gas sensors that sense greenhouse gas molecules to have both good sensitivity and selectivity for water molecules in the ambient environment. Here, we study the charge transfer, IV curves, and electric field tuning of vanadium-doped monolayer ϵ-phosphorene as a sensor for NO, NO2, and H2O gas molecules via first-principle and transport calculations. We find that the paramagnetic toxic molecules of NO and NO2 have a high adsorption energy on V-ϵ-phosphorene, which originates from a large amount of charge transfer driven by the hybridisation of the localised spin states of the host with the molecular frontier orbital. Using the non-equilibrium Green’s function, we investigate the IV responses with respect to the adsorption of different molecules to study the performance of gas molecule sensors. Our IV curves show a larger amount of changes in resistance of the paramagnetic NO and NO2 than nonmagnetic H2O gas molecules, suggesting both sensitivity and selectivity. Moreover, our calculations show that an applied external electric field (gate voltage) can effectively tune the amount of charge transfer. More charge transfer makes the sensor more sensitive to the molecule, while less charge transfer can reduce the adsorption energy and remove the adsorbed molecules, allowing for the repeated use of the sensor. Full article
(This article belongs to the Special Issue Physical Chemistry in Novel Two-Dimensional Nanomaterials)
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11 pages, 4135 KiB  
Article
Sub-5 nm Gate-Length Monolayer Selenene Transistors
by Qiang Li, Xingyi Tan, Yongming Yang, Xiaoyong Xiong, Teng Zhang and Zhulin Weng
Molecules 2023, 28(14), 5390; https://doi.org/10.3390/molecules28145390 - 13 Jul 2023
Cited by 1 | Viewed by 1117
Abstract
Two-dimensional (2D) semiconductors are being considered as alternative channel materials as silicon-based field-effect transistors (FETs) have reached their scaling limits. Recently, air-stable 2D selenium nanosheet FETs with a gate length of 5 µm were experimentally produced. In this study, we used an ab [...] Read more.
Two-dimensional (2D) semiconductors are being considered as alternative channel materials as silicon-based field-effect transistors (FETs) have reached their scaling limits. Recently, air-stable 2D selenium nanosheet FETs with a gate length of 5 µm were experimentally produced. In this study, we used an ab initio quantum transport approach to simulate sub-5 nm gate-length double-gate monolayer (ML) selenene FETs. When considering negative-capacitance technology and underlap, we found that 3 nm gate-length p-type ML selenene FETs can meet the 2013 ITRS standards for high-performance applications along the armchair and zigzag directions in the 2028 horizon. Therefore, ML selenene has the potential to be a channel material that can scale Moore’s law down to a gate length of 3 nm. Full article
(This article belongs to the Special Issue Physical Chemistry in Novel Two-Dimensional Nanomaterials)
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14 pages, 3982 KiB  
Article
Enhancing the Curie Temperature in Cr2Ge2Te6 via Charge Doping: A First-Principles Study
by Yinlong Hou, Yu Wei, Dan Yang, Ke Wang, Kai Ren and Gang Zhang
Molecules 2023, 28(9), 3893; https://doi.org/10.3390/molecules28093893 - 5 May 2023
Cited by 8 | Viewed by 2330
Abstract
In this work, we explore the impacts of charge doping on the magnetism of a Cr2Ge2Te6 monolayer using first-principles calculations. Our results reveal that doping with 0.3 electrons per unit cell can enhance the ferromagnetic exchange constant in [...] Read more.
In this work, we explore the impacts of charge doping on the magnetism of a Cr2Ge2Te6 monolayer using first-principles calculations. Our results reveal that doping with 0.3 electrons per unit cell can enhance the ferromagnetic exchange constant in a Cr2Ge2Te6 monolayer from 6.874 meV to 10.202 meV, which is accompanied by an increase in the Curie temperature from ~85 K to ~123 K. The enhanced ratio of the Curie temperature is up to 44.96%, even higher than that caused by surface functionalization on monolayer Cr2Ge2Te6, manifesting the effectiveness of charge doping by improving the magnetic stability of 2D magnets. This remarkable enhancement in the ferromagnetic exchange constant and Curie temperature can be attributed to the increase in the magnetic moment on the Te atom, enlarged Cr-Te-Cr bond angle, reduced Cr-Te distance, and the significant increase in super-exchange coupling between Cr and Te atoms. These results demonstrate that charge doping is a promising route to improve the magnetic stability of 2D magnets, which is beneficial to overcome the obstacles in the application of 2D magnets in spintronics. Full article
(This article belongs to the Special Issue Physical Chemistry in Novel Two-Dimensional Nanomaterials)
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