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Electride materials offer attractive physical properties due to their looselybound electrons. Ca2N, an electride in the two-dimensional (2D) form wassuccessfully recently synthesized. We conducted extensive first-principlescalculations to explore the mechanical, electronic, optical and transportresponse of single-layer and free-standing Ca2N and Sr2N electrides to externalstrain. We show that Ca2N and Sr2N sheets present isotropic elastic propertieswith positive Poisson's ratios, however, they yield around 50% higher tensilestrength along the zigzag direction as compared with armchair. We also showedthat the strain has negligible effect on the conductivity of the materials; thecurrent in the system reduces by less than 32% for the structure under ultimateuniaxial strain along the armchair direction. Compressive strain alwaysincreases the electronic transport in the systems due to stronger overlap ofthe atomic orbitals. Our results show that the optical spectra are anisotropicfor light polarization parallel and perpendicular to the plane. Interbandtransition contributions along in-plane polarization are not negligible, byconsidering this effect the optical properties of Ca2N and Sr2N sheets in thelow frequency regime significantly changed. The insight provided by this studycan be useful for the future application of Ca2N and Sr2N in nanodevices.

Mechanical, optoelectronic and transport properties of single-layer Ca2N and Sr2N electrides