First-principle study of ultrafast dielectric response of monolayer phosphorene to femtosecond laser

In this paper, we studied the ultrafast response of the dielectric properties of monolayer phosphorene to femtosecond laser pulses by employing time-dependent density functional theory. The simulation results showed that the dielectric function of monolayer phosphorene exhibited a negative divergence of its real part at low frequency and a remarkable “quasi-exciton” absorption peak of its imaginary part after femtosecond laser irradiating. It was inferred that this type of response was induced by electron-hole pairs excited by the femtosecond laser. The nonlinear response of excited current by femtosecond laser in monolayer phosphorene was also investigated. The plasma oscillation and breakdown in monolayer phosphorene was revealed. Moreover, we showed how the degrees of freedom (intensity and wavelength) of the laser pulse could be helpful for the manipulation of the system transient response.

[1]  Á. Rubio,et al.  Time-dependent density-functional theory. , 2009, Physical chemistry chemical physics : PCCP.

[2]  R. Soklaski,et al.  Layer-controlled band gap and anisotropic excitons in few-layer black phosphorus , 2014 .

[3]  Fengnian Xia,et al.  Plasmons and screening in monolayer and multilayer black phosphorus. , 2014, Physical review letters.

[4]  P. Blaha,et al.  Improving the modified Becke-Johnson exchange potential , 2012 .

[5]  Martins,et al.  Efficient pseudopotentials for plane-wave calculations. , 1991, Physical review. B, Condensed matter.

[6]  H. Iwai,et al.  The effect of isotropic and anisotropic scattering in drain region of ballistic channel diode , 2010, 2010 10th IEEE International Conference on Solid-State and Integrated Circuit Technology.

[7]  M. Demarteau,et al.  Tunable transport gap in phosphorene. , 2014, Nano letters.

[8]  Angel Rubio,et al.  Real-space, real-time method for the dielectric function , 2000 .

[9]  J. Perdew,et al.  Density-functional approximation for the correlation energy of the inhomogeneous electron gas. , 1986, Physical review. B, Condensed matter.

[10]  Wei Ji,et al.  High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus , 2014, Nature communications.

[11]  Á. Rubio,et al.  octopus: a first-principles tool for excited electron-ion dynamics. , 2003 .

[12]  Hong Zhang,et al.  Plasmon resonances and plasmon‐induced charge transport in linear atomic chains , 2013 .

[13]  T. Otobe,et al.  First-principles calculations for multiphoton absorption in α-quartz under intense short laser irradiation , 2010, Journal of physics. Condensed matter : an Institute of Physics journal.