HfSe2 monolayer stability tuning by strain and charge doping

Abstract

Strain and charge doping are the effective ways to modulate the electronic and phonon properties of materials. The effects of biaxial tensile strains and charge dopings on the stabilities of HfSe2 monolayer have been systematically investigated using first-principles methods. Its two-dimensional Young's modulus is only 65.4 N/m, and it is easy to be stretched. When the tensile strain is applied on HfSe2 monolayer, two of its phonon modes soften with one frequency decreasing to zero at critical strain. Our results show that electron and hole dopings could suppress the softening of phonon modes, and significantly enhance the ideal strength by 28% and 36%, respectively. The calculations for electronic structures and phonon dispersions provide the theoretical references for future nano-device designing.