ArticleScientific reports2026
Mechanical stability and thermodynamic properties of GeP and [Formula: see text] as battery anode materials from first principles.
Article in Scientific reports, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
The demand for high-capacity anode materials beyond conventional graphite has intensified research into alternative candidates for next-generation lithium-ion and sodium-ion batteries. Germanium phosphides emerge as promising materials, combining germanium's high theoretical capacity with phosphorus's structural versatility and potential for improved cycling stability. We employ first-principles density functional theory calculations to systematically investigate the mechanical, electronic, and thermodynamic properties of three GeP polymorphs (monoclinic, tetragonal, cubic) and rhombohedral [Formula: see text] as potential anode materials. Our comprehensive analysis reveals that polymorphism critically influences anode performance through distinct mechanical and electronic characteristics. GeP-cubic exhibits mechanical instability, rendering it unsuitable for practical applications. GeP-tetragonal shows the highest stiffness (bulk modulus 79.4 GPa, Young's modulus 170.7 GPa) but pronounced brittleness (Pugh's ratio K/G = 1.06), potentially limiting cycling durability. GeP-monoclinic offers greater mechanical compliance (bulk modulus 32.1 GPa) but suffers from extreme elastic anisotropy (universal anisotropy index A[Formula: see text] = 7.90), which may lead to non-uniform stress distribution and structural degradation during cycling. In contrast, [Formula: see text] demonstrates an optimal balance of properties with intermediate mechanical stiffness (bulk modulus 61.0 GPa, Young's modulus 121.6 GPa), low elastic anisotropy (A[Formula: see text] = 0.77). Electronic structure calculations reveal metallic conductivity for GeP-tetragonal, GeP-cubic, and [Formula: see text], ensuring efficient charge transport during battery operation. These findings establish [Formula: see text] as the most promising candidate among the studied materials, offering balanced mechanical resilience, thermal robustness, and isotropic properties essential for stable long-term cycling performance in practical battery applications.
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