Enhancement of energy storage capacity of Mg functionalized silicene and silicane under external strain

Journal Article · Mon Sep 22 00:00:00 EDT 2014 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.4896503· OSTI ID:22350771

Hussain, Tanveer; Ahuja, Rajeev ^[1]; Chakraborty, Sudip ^[1]; De Sarkar, Abir ^[2]; Johansson, Börje ^[3]

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1. Condensed Matter Theory Group, Department of Physics and Astronomy, Box 516, Uppsala University, SE-751 20 Uppsala (Sweden)
2. Institute of Nano Science and Technology, Habitat Centre, Phase-10, Sector-64, Mohali 160 062, Punjab (India)
3. Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH), SE-100 44 Stockholm (Sweden)

The electronic structure, stability, and hydrogen storage capacity of strain induced Mg functionalized silicene (SiMg) and silicane (SiHMg) monolayers have been studied by means of van der Waals induced first principles calculations. A drastic increase in the binding energy of Mg adatoms on both the monolayers under the biaxial symmetric strain of 10% ensures the uniform distribution of dopants over the substrates. A significant positive charge on each Mg accumulates a maximum of six H{sub 2} molecules with H{sub 2} storage capacity of 8.10% and 7.95% in case of SiMg and SiHMg, respectively. The average adsorption energy for H{sub 2} molecules has been found ideal for practical H{sub 2} storage materials.

• OSTI ID: 22350771
• Journal Information: Applied Physics Letters, Vol. 105, Issue 12; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0003-6951
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ADSORPTION
BINDING ENERGY
CAPACITY
DISTRIBUTION
DOPED MATERIALS
ELECTRONIC STRUCTURE
ENERGY STORAGE
HYDROGEN COMPOUNDS
HYDROGEN STORAGE
MAGNESIUM COMPOUNDS
MOLECULES
SILICON COMPOUNDS
STABILITY
STRAINS
SUBSTRATES
SYMMETRY
VAN DER WAALS FORCES