Effects of Se substitution and transition metal doping on the electronic and magnetic properties of a MoSxSe2−x/h-BN heterostructure
Literature Information
Fei-Fei Yu, Sha-Sha Ke, Shan-Shan Guan, Hong-Xiang Deng, Yong Guo
The van der Waals heterostructures created by stacking two monolayer semiconductors have been rapidly developed experimentally and exhibit various unique physical properties. In this work, we investigate the effects of Se atom substitution and 3d-TM atom doping on the structural, electronic, and magnetic properties of the MoSe2/h-BN heterostructure, by using first-principles calculations based on density functional theory (DFT). It is found that Se atom substitution could considerably enhance the band gaps of MoSe2/h-BN heterostructures. With an increase in the substitution concentration, the energy band changes from an indirect to a direct band gap when the substitution concentration exceeds a critical value. For 3d-TM atom doping, it is shown that V-, Mn-, Fe-, and Co-doped systems exhibit a half-metallic state and magnetic behavior, while there is no spin polarization in the Ni-doped case. The results provide a theoretical basis for the development of diluted magnetic semiconductors and spin devices based on the MoSxSe2−x/h-BN heterostructure.
Related Literature
Direct Z-scheme copper cobaltite/covalent triazine-based framework heterojunction for efficient photocatalytic CO2 reduction under visible light
Guiyun Lin, Long Sun, Guocheng Huang, Qiaoshan Chen, Shengqiong Fang, Ling Wu
DOI: 10.1039/D0SE01504K
Effect of thermal formation/dissociation cycles on the kinetics of formation and pore-scale distribution of methane hydrates in porous media: a magnetic resonance imaging study
Mehrdad Vasheghani Farahani, Xianwei Guo, Lunxiang Zhang, Mingzhao Yang, Aliakbar Hassanpouryouzband, Jiafei Zhao, Jinhai Yang, Yongchen Song, Bahman Tohidi
DOI: 10.1039/D0SE01705A
Tuning the open circuit voltage by incorporating a diflurophenyl unit into a polymer backbone to achieve high efficiency polymer solar cells
Maimur Hossain, Mohammad Adil Afroz, Rabindranath Garai
DOI: 10.1039/D0SE01601B
An efficient hybrid supercapacitor based on Zn–Mn–Ni–S@NiSe core–shell architectures
Akbar Mohammadi Zardkhoshoui, Saied Saeed Hosseiny Davarani
DOI: 10.1039/D0SE01665A
Cobalt porphyrin intercalation into zirconium phosphate layers for electrochemical water oxidation
Isabel Barraza Alvarez, Yanyu Wu, Joel Sanchez, Yulu Ge, Mario V. Ramos-Garcés, Thomas F. Jaramillo, Jorge L. Colón, Dino Villagrán
DOI: 10.1039/D0SE01134G
Demonstration of green hydrogen production using solar energy at 28% efficiency and evaluation of its economic viability
M. A. Khan, I. Al-Shankiti, A. Ziani, H. Idriss
DOI: 10.1039/D0SE01761B
Solution-processable Li10GeP2S12 solid electrolyte for a composite electrode in all-solid-state lithium batteries
Genxi Yu, Yaping Wang, Kai Li, Daming Chen, Liguang Qin, Hui Xu, Jian Chen, Wei Zhang, Peigen Zhang, Zhengming Sun
DOI: 10.1039/D0SE01669A
Metal–organic framework-derived Ni-based catalyst for the hydrotreatment of triolein into green diesel
Minghao Zhou, Junming Xu, Haihong Xia, Shibin Shang
DOI: 10.1039/D1SE00104C
Highly efficient and stable perovskite solar cells produced by maximizing additive engineering
Linlin Qiu, Jiacheng Zou, Wei-Hsiang Chen, Lika Dong, Deqiang Mei, Jieqiong Wang, Pei-Cheng Jiang
DOI: 10.1039/D0SE01498B
You might also like
What precautions should be taken when handling 2-Methyl-2-propanyl 5-amino-2-thiophenecarboxylate (CAS: 1498311-57-1)?
When handling 2-Methyl-2-propanyl 5-amino-2-thiophenecarboxylate (CAS: 1498311-5...
What are the physical and chemical properties of 5-Bromo-1,2-dichloro-3-fluorobenzene (CAS: 1000572-93-9)?
5-Bromo-1,2-dichloro-3-fluorobenzene (CAS: 1000572-93-9) is a crystalline solid ...
How should (2R)-2-Amino-2-(4-bromophenyl)ethanol (CAS: 354153-64-3) be stored?
(2R)-2-Amino-2-(4-bromophenyl)ethanol (CAS: 354153-64-3) should be stored in a c...
What regulatory guidelines apply to Methyl 4-(aminomethyl)tetrahydro-2H-pyran-4-carboxylate hydrochloride (CAS: 362707-24-2)?
Methyl 4-(aminomethyl)tetrahydro-2H-pyran-4-carboxylate hydrochloride (CAS: 3627...
What are the main uses of 1,4-dimethyl-1H-pyrazole-5-sulfonyl chloride (CAS: 1174834-52-6)?
1,4-Dimethyl-1H-pyrazole-5-sulfonyl chloride is primarily used as an intermediat...
Is Dinaphtho[1,2-b:2',1'-d]furan (CAS: 239-69-0) safe?
Dinaphtho[1,2-b:2',1'-d]furan is generally safe when handled with appropriate pe...
What is the market or research trend for 7-Methyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione (CAS: 612-37-3)?
The market for 7-Methyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione (CAS: 612-37-3) i...
What are the physical and chemical properties of 2-(4-Chlorophenyl)malonaldehyde (CAS: 205676-17-1)?
2-(4-Chlorophenyl)malonaldehyde (CAS: 205676-17-1) is a colorless or light yello...
How is 2-Methylchrysene (CAS: 3351-32-4) typically synthesized?
2-Methylchrysene (CAS: 3351-32-4) is typically synthesized via the reaction of c...
Is N-(6-aminopyrimidin-4-yl)acetamide (CAS: 89533-23-3) safe?
N-(6-aminopyrimidin-4-yl)acetamide (CAS: 89533-23-3) is generally considered saf...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.












methyl]-N,2-dimethyl-2-propanesulfinamide structure N-[(R)-[3-(Benzyloxy)-2-(dicyclohexylphosphino)phenyl](phenyl)methyl]-N,2-dimethyl-2-propanesulfinamide structure](https://static.chemtradehub.com/structs/256/2565792-50-7-8a26.webp)
![4-Chloro-N-{[4-(dimethylamino)phenyl]carbamoyl}benzenesulfonamide structure 4-Chloro-N-{[4-(dimethylamino)phenyl]carbamoyl}benzenesulfonamide structure](https://static.chemtradehub.com/structs/558/5581-42-0-7dcb.webp)
