Strain induced modification in phonon dispersion curves of monolayer boron pnictides
- Department of Physics, Maharaja Krishnakumarsinhji Bhavnagar University, Bhavnagar 364 001 (India)
In the frame work of density functional theory, the biaxial strain induced phonon dispersion curves of monolayer boron pnictides (BX, X = N, P, As, and Sb) have been investigated. The electron-ion interactions have been modelled using ultrasoft pseudopotentials while exchange-correlation energies have been approximated by the method of local density approximation in the parameterization of Perdew-Zunger. The longitudinal and transverse acoustic phonon modes of boron pnictide sheets show linear dependency on wave vector k{sup →} while out of plane mode varies as k{sup 2}. The in-plane longitudinal and out of plane transverse optical modes in boron nitride displaying significant dispersion similar to graphene. We have analyzed the biaxial strain dependent behaviour of out of plane acoustic phonon mode which is linked to ripple for four BX sheets using a model equation with shell elasticity theory. The strain induces the hardening of this mode with tendency to become more linear with increase in strain percentage. The strain induced hardening of out of plane acoustic phonon mode indicates the absence of rippling in these compounds. Our band structure calculations for both unstrained and strained 2D h-BX are consistent with previous calculations.
- OSTI ID:
- 22271254
- Journal Information:
- Journal of Applied Physics, Vol. 115, Issue 2; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
- Country of Publication:
- United States
- Language:
- English
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