Tuning of the electronic and photocatalytic properties of Janus WSiGeZ4 (Z = N, P, and As) monolayers via strain engineering
文献信息
Ming-Yang Liu, Yao He, Xuan Li, Kai Xiong
Recently, MA2Z4 materials have received tremendous attention due to their amazing electronic, spintronic, and optoelectronic properties. In this work, we propose a class of 2D Janus materials WSiGeZ4 (Z = N, P, and As). It was found that their electronic and photocatalytic properties are sensitive to the change of the Z element. Biaxial strain results in an indirect–direct band gap transition in WSiGeN4 and a semiconductor–metal transition in WSiGeP4 and WSiGeAs4. Comprehensive studies demonstrate that these transitions as well as valley-contrasting physics are closely related to the crystal field induced orbital distribution. By taking into account several features of the excellent photocatalysts reported for water splitting, we predict three promising photocatalytic materials WSi2N4, WGe2N4, and WSiGeN4. Their optical and photocatalytic properties can be well modulated by applying biaxial strain. Our work not only provides a class of potential electronic and optoelectronic materials but also enriches the study of Janus MA2Z4 materials.
相关文献
Vapor pressure of ionic liquids at low temperatures from AC-chip-calorimetry
Mathias Ahrenberg, Martin Beck, Christin Neise
DOI: 10.1039/C6CP01948J
An unusual H2 sorption mechanism in PCN-14: insights from molecular simulation
Tony Pham, Katherine A. Forrest, Brian Space
DOI: 10.1039/C6CP02650H
The prediction of hole mobility in organic semiconductors and its calibration based on the grain-boundary effect
Jin Woo Park, Kyu Il Lee, Youn-Suk Choi, Jung-Hwa Kim, Daun Jeong, Young-Nam Kwon, Jong-Bong Park, Ho Young Ahn, Jeong-Il Park, Hyo Sug Lee, Jaikwang Shin
DOI: 10.1039/C6CP02993K
Electronic absorption spectra of imidazolium-based ionic liquids studied by far-ultraviolet spectroscopy and quantum chemical calculations
Ichiro Tanabe, Yuji Kurawaki, Yusuke Morisawa, Yukihiro Ozaki
DOI: 10.1039/C6CP02930B
Scandium carbides/cyanides in the boron cage: computational prediction of X@B80 (X = Sc2C2, Sc3C2, Sc3CN and Sc3C2CN)
Peng Jin, Chang Liu, Qinghua Hou, Lanlan Li, Chengchun Tang, Zhongfang Chen
DOI: 10.1039/C6CP02884E
“Bottom-up” self-assembly and “cold crystallization” of butterfly shaped tetrabenzofluorene molecules
A. A. Boopathi
DOI: 10.1039/C6CP02662A
Origin of the step structure of molecular exchange–correlation potentials
Sviataslau V. Kohut, Alexander M. Polgar, Viktor N. Staroverov
DOI: 10.1039/C6CP00878J
Endohedral metallofullerenes, M@C60 (M = Ca, Na, Sr): selective adsorption and sensing of open-shell NOx gases
Sherif Abdulkader Tawfik, X. Y. Cui, S. P. Ringer, C. Stampfl
DOI: 10.1039/C6CP02249A
Proton reduction by a nickel complex with an internal quinoline moiety for proton relay
Karunamay Majee, Jully Patel, Surabhi Rai, Babulal Das, Binata Panda, Sumanta Kumar Padhi
DOI: 10.1039/C6CP03034C
Functionalization effect on a Pt/carbon nanotube composite catalyst: a first-principles study
Kwang-Ryeol Lee, Yong-Chae Chung, Mina Park
DOI: 10.1039/C5CP07737K
您可能还喜欢
什么是5-Fluoro-4-iodo-2-methylaniline(CAS号:307306-08-7)?
5-氟-4-碘-2-甲氨基苯属于芳香族化合物,其分子式为C8H7FN2I。该化合物具有一定的反应活性,在有机合成和药物化学领域有一定的应用。
4-氟-3-硝基三氟甲苯(CAS号:367-86-2)通常如何合成?
4-氟-3-硝基三氟甲苯通常通过将三氟甲基苯在酸性条件下催化氧化为三氟甲基硝基苯,然后进行氟化反应得到目标化合物。该过程需要使用催化剂,如三氟乙酸,反应产率较高...
6-氯-9-(2,3,5-三苯甲酰氧基-2-C-甲基-beta-D-呋喃核糖基)-9H-嘌呤(CAS号:205171-05-7)的物理化学性质是什么?
该化合物为白色至类白色晶体,分子量约为1046.95。它在水中几乎不溶,在有机溶剂如乙腈和甲醇中具有一定的溶解性。该化合物具有良好的化学稳定性和生物活性。
如何储存6-氟喹啉-4-羧酸(CAS号:220844-73-5)?
6-氟喹啉-4-羧酸应储存在阴凉、干燥、通风良好的地方,避免阳光直射。储存在密闭容器中,避免与空气中的水分接触。储存温度应控制在室温以下,避免高温。
(2S,2'S,3S,3'S)-3,3'-di-tert-butyl-4,4'-bis(2,6-dimethoxyphenyl)-2,2',3,3'-tetrahydro-2,2'-bibenzo[d][1,3]oxaphosphole(CAS号:1435940-21-8)通常如何合成?
该化合物通常通过芳香族化合物的亲核取代反应合成,首先将2,6-二甲氧基苯基引入到双环结构中,然后通过特定条件下的还原或氧化反应引入二叔丁基。反应过程中使用了钯作...
如何储存KY02111(CAS号:1118807-13-8)?
KY02111应储存于阴凉、干燥、通风良好的地方,避免阳光直射和高温环境。应使用合适的密闭容器储存,并确保容器密封良好,防止水分和潮气进入。在储存期间,应注意检...
如何储存4-(4-氯苯氧基)丁酸乙酯(CAS号:59227-79-1)?
4-(4-氯苯氧基)丁酸乙酯应储存在阴凉、干燥、通风良好的地方,远离火源和热源。避免阳光直射,防止容器破裂导致泄漏。储存时应保持容器密封,避免与空气中的水蒸气接...
4-庚基苯乙酮(CAS号:37593-03-6)安全吗?
4-庚基苯乙酮相对安全,但在使用和储存时仍需注意。应避免吸入其蒸气,避免皮肤接触,使用时需佩戴防护眼镜和手套。储存时应远离火源和热源,保持容器密封,放置于阴凉、...
什么是乙基2-氨基-4-(3-溴苯基)噻吩-3-羧酸乙酯(CAS号:438218-48-5)?
乙基2-氨基-4-(3-溴苯基)噻吩-3-羧酸乙酯是一种有机化合物,分子式为C16H12BrN2O2S。它是一种含有噻吩环、氨基、溴苯基和羧酸酯结构的化合物。这...
什么是(9ci)-2-氨基-6-甲基-苯甲酰胺(CAS号:1885-31-0)?
(9ci)-2-氨基-6-甲基-苯甲酰胺是一种化学化合物,其英文名称为2-Amino-6-methylbenzamide,CAS号为1885-31-0。该化合物...
来源期刊
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.













![Sodium 3-[(E)-(4-anilinophenyl)diazenyl]benzenesulfonate structure Sodium 3-[(E)-(4-anilinophenyl)diazenyl]benzenesulfonate structure](https://cnstatic.chemtradehub.com/structs/587/587-98-4-035f.webp)
![N-[(9H-Fluoren-9-ylmethoxy)carbonyl]serine structure N-[(9H-Fluoren-9-ylmethoxy)carbonyl]serine structure](https://cnstatic.chemtradehub.com/structs/737/73724-45-5-b0dc.webp)