scholarly journals Chemical stability of hydrogen boride nanosheets in water

2021 ◽  
Vol 2 (1) ◽  
Author(s):  
Kurt Irvin M. Rojas ◽  
Nguyen Thanh Cuong ◽  
Hiroaki Nishino ◽  
Ryota Ishibiki ◽  
Shin-ichi Ito ◽  
...  
Keyword(s):  
Chemical Stability ◽  
First Principles ◽  
Electronic Devices ◽  
Proton Exchange ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Boron Hydride ◽  
Two Dimensional Materials ◽  
Bond Network ◽  
Catalytic Applications

AbstractBoron-based two-dimensional materials are of interest for use in electronic devices and catalytic applications, for which it is important that they are chemically stable. Here, we explore the chemical stability of hydrogen boride nanosheets in water. Experiments reveal that mixing hydrogen boride and water produces negligible amounts of hydrogen, suggesting that hydrolysis does not occur and that hydrogen boride is stable in water, which is in contrast to most boron hydride materials. First-principles calculations reveal that the sheets interact weakly with water even in the presence of defects and that negatively charged boron prevents the onset of hydrolysis. We conclude that the charge state of boron and the covalent boron-boron bond network are responsible for the chemical and structural stability. On the other hand, we found that proton exchange with hydrogen boride nanosheets does occur in water, indicating that they become acidic in the presence of water.

Two-dimensional ferroelasticity and negative Poisson’s ratios in monolayer YbX (X=S, Se, Te)

2021 ◽  
Author(s):  
Qingwen Lan ◽  
Changpeng Chen
Keyword(s):  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Two Dimensional Materials ◽  
Poisson's Ratios ◽  
Poisson’S Ratios

Two-dimensional ferroelastic materials and two-dimensional materials with negative Poisson’s ratios have attracted great interest. Here, using first-principles calculations, we reveal the materials—monolayer YbX (X=S, Se, Te) that harbors both ferroelasticity...

Peeling Silicene From Model Silver Substrates in Molecular Dynamics Simulations

2015 ◽  
Vol 82 (10) ◽  
Author(s):  
Zhao Qin ◽  
Zhiping Xu ◽  
Markus J. Buehler
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Electronic Devices ◽  
Honeycomb Structure ◽  
Atomistic Simulations ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Semiconducting Properties ◽  
Silver Substrate ◽  
Dynamics Simulations

Silicene is a two-dimensional (2D) allotrope of silicon with a rippled or corrugated honeycomb structure in analogy to graphene. Its semiconducting properties make it attractive for developing future nano-electronic devices. However, it has been challenging to obtain its naked form by using a mechanical exfoliation method as what has been applied to graphene. Here, we use fully atomistic simulations with an effective potential for the silver substrate derived from first-principles calculations to investigate possible ways of peeling silicene solely by mechanical force. We find that the peeling direction is critical for exfoliating silicene and the peeling at a 45 deg angle with the substrate is the most efficient one to detach silicene. Our study could help to understand the mechanics of silicene on substrates and guide the technology of isolation of silicene from the substrate on which it is synthesized.

Hydrophobic and antioxidant effects in In, Sn, and Sb based two dimensional materials

2016 ◽  
Vol 45 (8) ◽  
pp. 3244-3246 ◽  
Author(s):  
Keisuke Takahashi ◽  
Lauren Takahashi
Keyword(s):  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Two Dimensional Materials ◽  
Antioxidant Effects

Hydrophobic and antioxidant effects of two dimensional materials Sn, SnSb, InSb, and InSn are investigated with the implementation of first principles calculations.

Quantum Spin Hall Insulators and Topological Rashba-splitting Edge States in Two-dimensional CX3 (X=Sb, Bi)

2020 ◽  
Author(s):  
Shanshan Wang ◽  
Wencong Sun ◽  
Shuai Dong
Keyword(s):  
First Principles ◽  
Condensed Matter ◽  
Electronic Devices ◽  
Quantum Spin ◽  
Two Dimensional ◽  
Edge States ◽  
First Principles Calculations ◽  
Topological Materials ◽  
Potential Applications ◽  
High Carrier

Two-dimensional topological materials inspired intense interest in condensed matter physics due to their high carrier mobilities and potential applications in electronic devices. Here, based on first-principles calculations, we found that...

Ferromagnetism Switched by Hydrogenation in Layered MoS2

2013 ◽  
Vol 744 ◽  
pp. 345-348 ◽  
Author(s):  
Er Jun Kan ◽  
Ming Li
Keyword(s):  
First Principles ◽  
Spin Structure ◽  
Two Dimensional ◽  
Exchange Splitting ◽  
First Principles Calculations ◽  
Two Dimensional Materials ◽  
Ferromagnetic Character ◽  
Strong Exchange ◽  
Magnetic States ◽  
Layered Mos2

Ordered spin structure in two-dimensional materials is critical to the use of such materials in spintronics. Here, based on first-principles calculations, we demonstrated the existence of magnetic homogeneity in integrated two-dimensional structures. Our calculations show that hydrogenated MoS2 can be magnetized with a ferromagnetic character. The doped electrons in 4d orbitals of Mo atoms through hydrogenation lead to strong exchange splitting, which is the mechanism behind the transition of magnetic states. Given the recent progress in chemical control of two-dimensional materials, our results open a new way to produce two-dimensional spintronics.

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