Tl2S: a metal-shrouded two-dimensional semiconductor
Literature Information
Shiying Shen, Yan Liang, Yandong Ma, Baibiao Huang, Wei Wei, Ying Dai
Recently, the family of metal-shrouded two-dimensional (2D) crystals has expanded rapidly, although most of these crystals are metallic. Using first-principles, we identify a semiconducting 2D metal-shrouded crystal, namely the Tl2S monolayer, which is found to be thermally and dynamically stable, and should be readily exfoliated experimentally. Most importantly, Tl2S monolayers exhibit compelling electronic and photovoltaic properties, i.e., modulable bandgaps of 1.89–2.31 eV, strong light absorption and ideal photo-electricity transduction properties. Additionally, the unique metal-shrouded structure, that has rarely been found in other 2D semiconductors, endows monolayer Tl2S with the potential to form excellent contacts with electrode materials in device applications. An intriguing large conduction band spin-valley coupling is also obtained in 2H-Tl2S due to the strong spin–orbit coupling and breaking of inversion symmetry. These exotic properties render Tl2S an excellent candidate for a wide range of applications in electronic and photovoltaic devices.
Related Literature
The puzzling hyper-fine structure and an accurate equilibrium geometry of succinic anhydride
Michaela K. Jahn, Daniel A. Obenchain, K. P. Rajappan Nair, Jens-Uwe Grabow, Jean Demaison, Peter D. Godfrey, Don McNaughton
DOI: 10.1039/C9CP06775B
Graphyne-anchored single Fe atoms as efficient CO oxidation catalysts as predicted by DFT calculations
Si Wu, Yuan Yuan, Hui Mao, Baotao Kang
DOI: 10.1039/D0CP00178C
Impact of effective polarisability models on the near-field interaction of dissolved greenhouse gases at ice and air interfaces
Drew F. Parsons, Friedrich Anton Burger, Priyadarshini Thiyam, I. Brevik, Clas Persson
DOI: 10.1039/C9CP03165K
Phase transition and electronic properties of skutterudite-type IrP3 under high pressure
Xuejiao Ma, Dan Zhou, Yan Yan, Jing Xu, Siyuan Liu, Yulan Wang, Manai Cui, Yuheng Cheng, Yu Miao, Yanhui Liu
DOI: 10.1039/C9CP02422K
A ReaxFF molecular dynamics study of molecular-level interactions during binder jetting 3D-printing
Yawei Gao, Yun Kyung Shin, Daniel Martinez, Guha Manogharan, Adri C. T. van Duin
DOI: 10.1039/C9CP03585K
Ab initio spectroscopy of water under electric fields
Giuseppe Cassone, Jiri Sponer, Sebastiano Trusso, Franz Saija
DOI: 10.1039/C9CP03101D
Ultrafast polaron-pair dynamics in a poly(3-hexylthiophene-2,5-diyl) device influenced by a static electric field: insights into electric-field-related charge loss
Debkumar Rana, Patrice Donfack, Vladislav Jovanov, Veit Wagner, Arnulf Materny
DOI: 10.1039/C9CP03736E
You might also like
Is 6-(3-Fluorophenyl)picolinic acid (CAS: 887982-40-3) safe?
6-(3-Fluorophenyl)picolinic acid is generally considered safe for laboratory use...
What industries use (3R)-3-Pyrrolidinol (CAS: 2799-21-5)?
(3R)-3-Pyrrolidinol is used in the pharmaceutical industry as a precursor for dr...
What precautions should be taken when handling (4R,5R)-4,5-Diethoxycarbonyl-2,2-dimethyldioxolane (CAS: 59779-75-8)?
When handling (4R,5R)-4,5-Diethoxycarbonyl-2,2-dimethyldioxolane (CAS: 59779-75-...
How is 1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)ethanone (CAS: 90734-71-7) typically synthesized?
1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)ethanone is often synthesized via a mult...
What is the market or research trend for N-Ethyl-3,4-dimethylbenzylamine (CAS: 39180-83-1)?
The market for N-Ethyl-3,4-dimethylbenzylamine (CAS: 39180-83-1) remains steady,...
What is Tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate (CAS: 1019008-21-9)?
Tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate is a chemical compound wit...
What regulatory guidelines apply to 1-Bromo-3-chloro-2,4-dimethoxybenzene (CAS: 1228956-93-1)?
1-Bromo-3-chloro-2,4-dimethoxybenzene (CAS: 1228956-93-1) falls under the classi...
Is 8-Bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one (CAS: 1368622-07-4) safe?
The safety of 8-Bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one (CAS: 1368622-07...
Is Benzyl [(3S)-2,6-dioxo-3-piperidinyl]carbamate (CAS: 22785-43-9) safe?
Benzyl [(3S)-2,6-dioxo-3-piperidinyl]carbamate is generally safe when handled wi...
How should 1-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl}pyrrolidine (CAS: 928657-21-0) be stored?
1-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl}pyrrolidine s...
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.














![Benzyl spiro[indole-3,4'-piperidine]-1(2H)-carboxylate hydrochloride (1:1) structure Benzyl spiro[indole-3,4'-piperidine]-1(2H)-carboxylate hydrochloride (1:1) structure](https://static.chemtradehub.com/structs/159/159635-46-8-8de0.webp)