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Advanced Two-Dimensional Semiconductor Materials

A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Materials Physics".

Deadline for manuscript submissions: closed (20 August 2022) | Viewed by 10616

Special Issue Editors

School of Materials Science and Engineering, Beihang University, Beijing 100191, China
Interests: computational materials science; chalcogenide semiconductors; thermoelectric materials; 2D transition metal carbides/nitrides/borides
Special Issues, Collections and Topics in MDPI journals
School of Materials Science and Engineering, Beihang University, Beijing 100191, China
Interests: 2D magnetic semiconductors; materials theory
School of Materials Science and Engineering, Beihang University, Beijing 100191, China
Interests: 2D functional semiconductors; first-principles calculations
College of Materials Science and Engineering, Fuzhou University, Fuzhou 350116, China
Interests: 2D energy materials; computational materials science

Special Issue Information

Dear Colleagues,

It is well known that ultrathin two-dimensional (2D) semiconductors with excellent electrical, magnetic, and optoelectronic performance hold great promise and interest for fundamental research and practical applications in future electronic and energy devices. This is because they possess many advantages, including ultimate thickness, straightforward assembly, and easy integration into heterostructural devices. Despite intensive studies and continuous efforts toward the development of 2D semiconducting materials, the ideal candidates with the desired properties are still elusive and remain a frontier research topic in materials science. Recent theoretical calculations from density functional theory and beyond have proven successful in developing new 2D semiconducting materials, indicating powerful predictive capability and providing a valuable guideline for experiments. The present Special Issue (full papers, communications, and reviews) will focus on recent progress in the design and understanding of novel 2D semiconducting materials.

The topics of interest include but are not limited to:

  • 2D functional semiconductors;
  • 2D magnetic semiconductors;
  • 2D energy semiconductors;
  • First-principles calculations;
  • Molecular dynamics simulations;
  • Machine learning and big data.

Prof. Dr. Zhimei Sun
Dr. Naihua Miao
Dr. Linggang Zhu
Dr. Baisheng Sa
Guest Editors

Manuscript Submission Information

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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. Materials 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 2600 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 materials
  • monolayers
  • layered materials

Published Papers (5 papers)

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Research

9 pages, 1350 KiB  
Article
Electronic and Optical Properties of BP, InSe Monolayer and BP/InSe Heterojunction with Promising Photoelectronic Performance
by Xingyong Huang, Qilong Cao, Mingjie Wan and Hai-Zhi Song
Materials 2022, 15(18), 6214; https://0-doi-org.brum.beds.ac.uk/10.3390/ma15186214 - 07 Sep 2022
Cited by 3 | Viewed by 1584
Abstract
Two-dimensional (2D) materials provide a new strategy for developing photodetectors at the nanoscale. The electronic and optical properties of black phosphorus (BP), indium selenide (InSe) monolayer and BP/InSe heterojunction were investigated via first-principles calculations. The geometric characteristic shows that the BP, InSe monolayer [...] Read more.
Two-dimensional (2D) materials provide a new strategy for developing photodetectors at the nanoscale. The electronic and optical properties of black phosphorus (BP), indium selenide (InSe) monolayer and BP/InSe heterojunction were investigated via first-principles calculations. The geometric characteristic shows that the BP, InSe monolayer and BP/InSe heterojunction have high structural symmetry, and the band gap values are 1.592, 2.139, and 1.136 eV, respectively. The results of band offset, band decomposed charge and electrostatic potential imply that the heterojunction structure can effectively inhibit the recombination of electron–-hole pairs, which is beneficial for carrier mobility of photoelectric devices. Moreover, the optical properties, including refractive index, reflectivity, electron energy loss, extinction coefficient, absorption coefficient and photon optical conductivity, show excellent performance. These findings reveal the optimistic application potential for future photoelectric devices. The results of the present study provide new insight into challenges related to the peculiar behavior of the aforementioned materials with applications. Full article
(This article belongs to the Special Issue Advanced Two-Dimensional Semiconductor Materials)
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10 pages, 4503 KiB  
Article
Gas-Sensing Properties of B/N-Modified SnS2 Monolayer to Greenhouse Gases (NH3, Cl2, and C2H2)
by Aijuan Zhang, Aijuan Dong and Yingang Gui
Materials 2022, 15(15), 5152; https://0-doi-org.brum.beds.ac.uk/10.3390/ma15155152 - 25 Jul 2022
Cited by 6 | Viewed by 1185
Abstract
The adsorption capacity of intrinsic SnS2 to NH3, Cl2 and C2H2 is very weak. However, non-metallic elements B and N have strong chemical activity, which can significantly improve the conductivity and gas sensitivity of SnS2 [...] Read more.
The adsorption capacity of intrinsic SnS2 to NH3, Cl2 and C2H2 is very weak. However, non-metallic elements B and N have strong chemical activity, which can significantly improve the conductivity and gas sensitivity of SnS2. Based on density functional theory, SnS2 was modified with B and N atoms to analyze its adsorption mechanism and gas sensitivity for NH3, Cl2 and C2H2 gases. The optimal structure, adsorption energy, state density and frontier molecular orbital theory are analyzed, and the results are in good agreement with the experimental results. The results show that the adsorption of gas molecules is exothermic and spontaneous. Only the adsorption of NH3 and Cl2 on B-SnS2 belongs to chemical adsorption, whereas other gas adsorption systems belong to physical adsorption. Moderate adsorption distance, large adsorption energy, charge transfer and frontier molecular orbital analysis show that gas adsorption leads to the change of the conductivity of the modified SnS2 system. The adsorption capacity of B-SnS2 to these gases is Cl2 > NH3 > C2H2. The adsorption capacity of N-SnS2 is NH3 > C2H2 > Cl2. Therefore, according to different conductivity changes, B-SnS2 and N-SnS2 materials can be developed for greenhouse gas detection of gas sensors. Full article
(This article belongs to the Special Issue Advanced Two-Dimensional Semiconductor Materials)
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10 pages, 2848 KiB  
Article
Computational Study of Novel Semiconducting Sc2CT2 (T = F, Cl, Br) MXenes for Visible-Light Photocatalytic Water Splitting
by Shaoying Guo, Hao Lin, Jiapeng Hu, Zhongliang Su and Yinggan Zhang
Materials 2021, 14(16), 4739; https://0-doi-org.brum.beds.ac.uk/10.3390/ma14164739 - 22 Aug 2021
Cited by 14 | Viewed by 2081
Abstract
Seeking candidate photocatalysts for photocatalytic water splitting, via visible light, is of great interest and importance. In this study, we have comprehensively explored the crystal structures, electronic properties, and optical absorbance of two-dimensional (2D) Sc2CT2 (T = F, Cl, Br) [...] Read more.
Seeking candidate photocatalysts for photocatalytic water splitting, via visible light, is of great interest and importance. In this study, we have comprehensively explored the crystal structures, electronic properties, and optical absorbance of two-dimensional (2D) Sc2CT2 (T = F, Cl, Br) MXenes and their corresponding photocatalytic water splitting, under the visible-light region, by first-principles calculations. Herein, we have proposed that 2D Sc2CT2 MXenes can be fabricated from their layered bulk compounds, alternatively to the traditional chemical etching method. Creatively, we proposed Sc2CT2 (T = F, Br) as new materials; the band edge alignments of Sc2CF2 can be tuned to meet the water redox potentials at pH = 8.0. It is highlighted that Sc2CF2 shows outstanding optical spectra harvested under visible-light wavelength regions, and efficient separation of photo-induced electrons and holes in different zones. These present results provide eloquent evidence and open a new door on the photocatalysis applications of such novel semiconducting MXenes. Full article
(This article belongs to the Special Issue Advanced Two-Dimensional Semiconductor Materials)
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13 pages, 4163 KiB  
Article
1T-MoS2 Coordinated Bimetal Atoms as Active Centers to Facilitate Hydrogen Generation
by Qiong Peng, Xiaosi Qi, Xiu Gong and Yanli Chen
Materials 2021, 14(15), 4073; https://0-doi-org.brum.beds.ac.uk/10.3390/ma14154073 - 22 Jul 2021
Cited by 7 | Viewed by 2348
Abstract
Anchoring single metal atoms has been demonstrated as an effective strategy to boost the catalytic performance of non-noble metal 1T-MoS2 towards hydrogen evolution reaction (HER). However, the dual active sites on 1T-MoS2 still remain a great challenge. Here, first-principles calculations were [...] Read more.
Anchoring single metal atoms has been demonstrated as an effective strategy to boost the catalytic performance of non-noble metal 1T-MoS2 towards hydrogen evolution reaction (HER). However, the dual active sites on 1T-MoS2 still remain a great challenge. Here, first-principles calculations were performed to systematically investigate the electrocatalytic HER activity of single and dual transition metal (TM) atoms bound to the 1T-MoS2 monolayer (TM@1T-MoS2). The resulted Ti@1T-MoS2 exhibits excellent structural stability, near-thermoneutral adsorption of H* and ultralow reaction barrier (0.15 eV). It is a promising single metal atom catalyst for HER, outperformed the reported Co, Ni and Pd anchoring species. Surprisingly, by further introducing Pd atoms coordinated with S atoms or S vacancies on the Ti@1T-MoS2 surface, the resulted catalyst not only maintains the high HER activity of Ti sites, but also achieves new dual active moiety due to the appropriate H* adsorption free energy on Pd sites. This work is of great significance for realizing dual active centers on 1T-MoS2 nanosheets and offers new thought for developing high-performance electrocatalysts for HER. Full article
(This article belongs to the Special Issue Advanced Two-Dimensional Semiconductor Materials)
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10 pages, 3562 KiB  
Article
InSe/Te van der Waals Heterostructure as a High-Efficiency Solar Cell from Computational Screening
by Zechen Ma, Ruifeng Li, Rui Xiong, Yinggan Zhang, Chao Xu, Cuilian Wen and Baisheng Sa
Materials 2021, 14(14), 3768; https://0-doi-org.brum.beds.ac.uk/10.3390/ma14143768 - 06 Jul 2021
Cited by 7 | Viewed by 2392
Abstract
Designing the electronic structures of the van der Waals (vdW) heterostructures to obtain high-efficiency solar cells showed a fascinating prospect. In this work, we screened the potential of vdW heterostructures for solar cell application by combining the group III–VI MXA (M = [...] Read more.
Designing the electronic structures of the van der Waals (vdW) heterostructures to obtain high-efficiency solar cells showed a fascinating prospect. In this work, we screened the potential of vdW heterostructures for solar cell application by combining the group III–VI MXA (M = Al, Ga, In and XA = S, Se, Te) and elementary group VI XB (XB = Se, Te) monolayers based on first-principle calculations. The results highlight that InSe/Te vdW heterostructure presents type-II electronic band structure feature with a band gap of 0.88 eV, where tellurene and InSe monolayer are as absorber and window layer, respectively. Interestingly, tellurene has a 1.14 eV direct band gap to produce the photoexcited electron easily. Furthermore, InSe/Te vdW heterostructure shows remarkably light absorption capacities and distinguished maximum power conversion efficiency (PCE) up to 13.39%. Our present study will inspire researchers to design vdW heterostructures for solar cell application in a purposeful way. Full article
(This article belongs to the Special Issue Advanced Two-Dimensional Semiconductor Materials)
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