In this study, we demonstrate that the Sn
2Se
2P
4 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
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In this study, we demonstrate that the Sn
2Se
2P
4 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 Sn
2Se
2P
4 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 > 10
5), rivaling black phosphorus. Notably, a striking negative differential conductance arises with the maximum
Ipeak/
Ivalley in the order of 10
5 under the 2% uniaxial compression along the
b-axis of the Sn
2Se
2P
4 monolayer. Visible-range anisotropic absorption coefficients (~10
5 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 Sn
2Se
2P
4 monolayer as the governing parameter for photogenerated charge separation. These results establish Sn
2Se
2P
4 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.
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