Now showing items 11-15 of 15
Mechanical properties of monolayer GaS and GaSe crystals
(American Physical Society, 2016-12)
The mechanical properties of monolayer GaS and GaSe crystals are investigated in terms of their elastic constants: in-plane stiffness (C), Poisson ratio (ν), and ultimate strength (σU) by means of first-principles calculations. ...
Pentagonal monolayer crystals of carbon, boron nitride, and silver azide
(American Institute of Physics Publishing, 2015-09)
In this study, we present a theoretical investigation of structural, electronic, and mechanical properties of pentagonal monolayers of carbon (p-graphene), boron nitride (p-B2N4 and p-B4N2), and silver azide (p-AgN3) by ...
Spintronic properties of zigzag-edged triangular graphene flakes
(American Institute of Physics Publising, 2010-10)
We investigate quantum transport properties of triangular graphene flakes with zigzag edges by using first principles calculations. Triangular graphene flakes have large magnetic moments which vary with the number of ...
Quantum-Transport Characteristics of a p–n Junction on Single-Layer TiS3
By using density functional theory and non-equilibrium Green′s function-based methods, we investigated the electronic and transport properties of a TiS3 monolayer p–n junction. We constructed a lateral p–n junction on a ...
Hydrogenation-driven phase transition in single-layer TiSe2
(IOP Publishing, 2017-11)
First-principles calculations based on density-functional theory are used to investigate the effects of hydrogenation on the structural, vibrational, thermal and electronic properties of the charge density wave (CDW) phase ...