Details

Autor(en) / Beteiligte

• Wang, Zhiqiang
• Lü, Tie-Yu
• Wang, Hui-Qiong
• Feng, Yuan Ping
• Zheng, Jin-Cheng

Titel

High anisotropy of fully hydrogenated borophene

Ist Teil von

• Physical chemistry chemical physics : PCCP, 2016-11, Vol.18 (46), p.31424-3143

Ort / Verlag

England

Erscheinungsjahr

2016

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• We have studied the mechanical properties and phonon dispersions of fully hydrogenated borophene (borophane) under strains by first principles calculations. Uniaxial tensile strains along the a - and b -direction, respectively, and biaxial tensile strain have been considered. Our results show that the mechanical properties and phonon stability of borophane are both highly anisotropic. The ultimate tensile strain along the a -direction is only 0.12, but it can be as large as 0.30 along the b -direction. Compared to borophene and other 2D materials (graphene, graphane, silicene, silicane, h-BN, phosphorene and MoS 2 ), borophane presents the most remarkable anisotropy in in-plane ultimate strain, which is very important for strain engineering. Furthermore, the phonon dispersions under the three applied strains indicate that borophane can withstand up to 5% and 15% uniaxial tensile strain along the a - and b -direction, respectively, and 9% biaxial tensile strain, indicating that mechanical failure in borophane is likely to originate from phonon instability. We have studied the mechanical properties and phonon dispersions of fully hydrogenated borophene (borophane) under strains by first principles calculations.