Strain Engineering of Anisotropic Electronic, Transport, and Photoelectric Properties in Monolayer Sn2Se2P4.

Abstract

In this study, we demonstrate that the Sn₂Se₂P₄ monolayer exhibits intrinsic anisotropic electronic characteristics with the strain-synergistic modulation of carrier transport and optoelectronic properties, as revealed by various levels of density functional theory calculations combined with the non-equilibrium Green's function method. The calculations reveal that a-axis uniaxial compression of the Sn₂Se₂P₄ monolayer induces an indirect-to-direct bandgap transition (from 1.73 eV to 0.97 eV, as calculated by HSE06), reduces the hole effective mass by ≥70%, and amplifies current density by 684%. Conversely, a-axis uniaxial expansion (+8%) boosts ballistic transport (a/b-axis current ratio > 10⁵), rivaling black phosphorus. Notably, a striking negative differential conductance arises with the maximum I_peak/I_valley in the order of 10⁵ under the 2% uniaxial compression along the b-axis of the Sn₂Se₂P₄ monolayer. Visible-range anisotropic absorption coefficients (~10⁵ cm^-1) are achieved, where -4% a-axis strain elevates the photocurrent density (6.27 μA mm^-2 at 2.45 eV) and external quantum efficiency (39.2%) beyond many 2D materials benchmarks. Non-monotonic strain-dependent photocurrent density peaks at 2.00 eV correlate with hole effective mass reduction patterns, confirming the carrier mobility of the Sn₂Se₂P₄ monolayer as the governing parameter for photogenerated charge separation. These results establish Sn₂Se₂P₄ as a multifunctional material enabling strain-tailored anisotropy for logic transistors, negative differential resistors, and photovoltaic devices, while guiding future investigations on environmental stabilization and heterostructure integration toward practical applications.