Article
Engineering, Electrical & Electronic
Shu Liu, Xiaodan Li, Dongping Meng, Shenghao Li, Xiong Chen, Taotao Hu
Summary: In this study, the structural and electronic properties of hybrid systems composed of monolayer MoS2 and SiC were systematically investigated using density functional theory. The most stable model was found to be the AA-2 type with type-II band alignment among all the superlattices and hetero-bilayers considered. Strain-induced tunable bandgaps were observed in MoS2/SiC hetero-bilayer systems, and tunable bandgap could also be achieved by constructing a hetero-trilayer structure. The tunable band structures make MoS2/SiC hybrid systems promising candidates for future optoelectronic devices.
JOURNAL OF ELECTRONIC MATERIALS
(2022)
Article
Chemistry, Physical
Sarmand Jomaa Maraan, Bahaa M. Ilyas, Anwar M. E. Alfaidhi
Summary: In this study, the capabilities of ab-initio calculations within density functional theory (DFT) are examined for 2D monolayer MoS2, graphene, and Gr-MoS2 heterostructure. The stability, elastic properties, acoustics, electronic and optical properties of these materials are presented. The results show that the bandgaps of Gr-MoS2 and MoS2 are influenced by pressure, but to a different extent.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Materials Science, Multidisciplinary
Xin Wu, Hailong Cheng, Xinchun Luo
Summary: In this paper, the influence of various types of vacancy defects on the electronic and optical properties of graphene/MoS2 heterostructures was studied. The effects of vacancy defects in both single layer and both layers were investigated, and the impact of vacancy density was considered. The study provided valuable information for the application of defect engineering in 2D heterostructures-based devices.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Tahir Wahab, Yun Wang, Antonio Cammarata
Summary: In this study, the structural, opto-electronic, and photocatalytic properties of GeC-MX2 (M = Mo, W, X = S, Se) van der Waals heterostructures for photocatalysis were systematically investigated using first-principles computations. The results showed that the GeC-MX2 heterostructures could absorb visible light and allow for continuous separation of photogenerated electron-hole pairs. The induced electric field at the interface between the GeC and MX2 monolayers was essential for preventing the recombination of photogenerated charges. Additionally, the band-edge locations suggested that GeC-MX2 heterostructures could be utilized as a photocatalyst for water splitting. Overall, the opto-electronic properties of these novel GeC-MX2 heterostructures made them suitable for future photocatalysis applications.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Jae Won Choi, Won-Yong Lee, Si-Hoo Kim, Min-Sung Kang, Jung-Min Cho, No-Won Park, Hyeok Jun Kwon, Yun-Ho Kim, Gil-Sung Kim, Young-Gui Yoon, Sang-Kwon Lee
Summary: Researchers have developed an innovative method to enhance the thermoelectric properties of 2D platinum telluride (PtTe2) films by stacking them on high-resistance MoS2 films. This approach utilizes 2D/2D heterostructures to increase the electron effective mass and improve the Seebeck coefficients via interface-driven Seebeck effect. The resulting PtTe2/MoS2/MoS2 heterostructures showed significantly higher Seebeck coefficient and power factor compared to single PtTe2 films.
Article
Materials Science, Multidisciplinary
Chuyu Li, Junhao Peng, Hongfu Huang, Zixuan Li, Jiawei Chen, Huafeng Dong, Minru Wen, Fugen Wu
Summary: This study systematically investigated the performance of graphdiyne@MoS2/WS2 heterojunction and found that it exhibits enhanced performance in the short-wavelength infrared regime due to its smaller bandgap and the tunability of the perpendicular electric field.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Zhaohua Wang, Yanni Zhang, Yanbing Ren, Miaomiao Wang, Zhiyong Zhang, Wu Zhao, Junfeng Yan, Chunxue Zhai, Jiangni Yun
Summary: The study reveals that the adsorption of NO gas on monolayer, bilayer, and trilayer MoS2 is weak physical adsorption, leading to the generation of new impurity states in the band gap and affecting the transport properties of the MoS2 layers. Theoretical analysis shows the impact of NO adsorption on electrical conductivity, providing a theoretical basis for the application of MoS2 layers as gas sensors for detecting NO pollutants in the air.
MATERIALS RESEARCH EXPRESS
(2021)
Article
Chemistry, Physical
Tingyu Yan, Xinyi Li, Zhenxing Li, Jingxiang Zhao
Summary: The development of highly-efficient bifunctional oxygen electrocatalysts is crucial for the commercialization of energy conversion and storage technologies. In this study, the catalytic activities of different metal-N-C/MoS2 heterostructures towards oxygen reduction/evolution reactions were investigated through first-principle computations. A specific sample, Ir-N-C, was identified as the best bifunctional electrocatalyst with the lowest overpotentials, providing a new strategy for the exploration of heterostructures-based materials in electrochemical processes.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Honglin Li, Lijuan Ye, Yuanqiang Xiong, Hong Zhang, Shuren Zhou, Wanjun Li
Summary: Theoretical exploration in this study reveals that TMDC heterostructures with tunable band alignment have potential applications in photoelectronic devices and photocatalysts. The high flexibility and tunability of BSe-MoS2/WS2 heterostructures make them promising candidates for novel electronic devices and photocatalysts.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Zhao Liu, Bartosz Szczefanowicz, J. Marcelo J. Lopes, Ziyang Gan, Antony George, Andrey Turchanin, Roland Bennewitz
Summary: Stacked hetero-structures of 2D materials design interactions with electronic and mechanical properties. We investigate the structure, work function, and friction of 1-4 layers MoS2 grown by chemical vapor deposition on epitaxial graphene on SiC(0001). Friction is mainly controlled by adhesion, which is influenced by deformation of layers. Friction decreases with increasing layers due to decreased deformation caused by bending rigidity. Friction dependence on load and bias voltage is due to variations in interface atomic potential corrugation, enhanced by load and bias. Minimal friction is achieved when work function differences are compensated.
Article
Physics, Applied
Ming Xin, Wenze Lan, Qinghu Bai, Xin Huang, Kenji Watanabe, Takashi Taniguchi, Gang Wang, Changzhi Gu, Baoli Liu
Summary: In this Letter, the experimental observation of trilayer exciton emission in WSe2/WS2/MoS2 heterostructures is presented. It is found that the trilayer exciton has a lower binding energy and longer lifetime compared to the bilayer exciton.
APPLIED PHYSICS LETTERS
(2022)
Article
Materials Science, Multidisciplinary
Yu Tang, Qin Liu, Jiehong Lei, Min Zhang, Hui Yang, Meihong Duan, Xiaoyang Ma, Tingting Song
Summary: This study exhaustively investigates the electronic, optical, and structural properties of 2D MoS2/TiO2 heterostructures using first-principles calculations. The results show that MoS2/TiO2 heterostructures are stable interfaces and direct Z-scheme photocatalysts, with small band gaps that allow for efficient light absorption. These findings provide a basis for improving the photocatalytic activity of heterostructures based on monolayer MoS2.
MATERIALS RESEARCH EXPRESS
(2022)
Article
Engineering, Electrical & Electronic
Bakhtiar Ul Haq, Salem AlFaify, R. Ahmed, Faheem K. Butt, Muhammad Tahir, Sajid Ur Rehman, M. M. Alsardia, Se-Hun Kim
Summary: In recent years, researchers have extensively studied van der Waals (vdW) heterostructures (HTSs), constructing four types of vdW HTSs by vertically stacking different polytypes of single-layer SnS and SnSe. These HTSs are stacked through vdW coupling and have high formation and binding energies. They are found to be indirect bandgap semiconductors, with significantly improved optical absorption due to the splitting of electron-hole pairs at the interface. These predictions demonstrate the potential applications of vdW HTSs in enhancing the functionalities of 2D materials.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Chemistry, Physical
Xiao He, Jieshi Chen, Shuai Li, Meng Lin, Yajie Wang, Yi Zheng, Hao Lu
Summary: In this study, an InSe/MoSe2 vdW heterostructure was designed and its characteristics and biaxial strain effect were studied using first-principles calculations. The vdW heterostructure exhibited excellent stability and mechanical properties, with enhanced elastic properties under compressive strain. The bandgap could be tuned from indirect to direct and from 0.464 eV to 0.001 eV, and the optical properties were improved due to decreased bandgap. The vdW heterostructure also showed excellent transport properties, with increased electron and hole mobility under biaxial strain. These findings highlight the potential of InSe/MoSe2 vdW heterostructure in optoelectronic devices, particularly in solar energy applications.
SURFACES AND INTERFACES
(2023)
Article
Physics, Condensed Matter
Dongping Meng, Xiaodan Li, Shu Liu, Haoyang Zhang, Shihao Ruan, Taotao Hu
Summary: First-principle calculations based on density functional theory were used to investigate the structural and electronic properties of GeC/MoS2 heterostructures. The results showed that the AB stacking GeC/MoS2 hetero-bilayer possessed a stable structure and a type-II band alignment, which could effectively separate photo-generated electron-hole pairs. The bandgap could be modulated by applying in-plane biaxial strain while maintaining the type-II band alignment. The controllable band gaps could also be realized in trilayer MoS2/GeC/MoS2 and GeC/MoS2/GeC due to the influence of van der Waals interaction.
SOLID STATE COMMUNICATIONS
(2022)
