Strain-controlled crystalline--amorphous transition and flat-band tuning in buckled silicon kagome

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Original abstract

Electronic flat bands in an elemental two-dimensional material provide an attractive setting for electron interactions competing with suppressed kinetic energy. Here we propose a buckled silicon kagome lattice (SiKL), an unfunctionalized six-atom monolayer of bond-linked Si$_3$ triangles and dodecagonal pores. Its planar parent hosts a dispersionless Kohn--Sham band near the Fermi level but is unstable to out-of-plane distortions. Following three soft zone-centre phonons and relaxing displaced structures yields two nearly degenerate buckled forms. The high-buckling form retains a partially flat kagome-derived band near the Fermi level. Biaxial tension controls lattice dynamics and electronic dispersion: at 10% strain, the bandwidth decreases significantly, the density-of-states peak approaches the Fermi level, and the softest phonon hardens. At 315 K, $6\times6$ ab initio MD shows the unstrained network disordering while the strained network remains ordered, indicating finite-temperature metastability. Fifty-nanosecond classical MD of $36\times36$ sheets reveals a strain-controlled crystalline--amorphous transition and local-bonding crossover near 2% strain. Low-strain trajectories show gradual, two-stage disordering; higher strains undergo an abrupt, first-order-like collapse, with the transition temperature reaching approximately 600 K at 10% strain. An exploratory Ag(111) substrate model suggests epitaxial mismatch could supply comparable tension, retain a narrow SiKL band, and preserve crystalline order above room temperature. Unlike passivated or hybrid-lattice silicon kagome proposals aimed mainly at conventional semiconductors, SiKL is elemental and uses strain alone to couple thermal metastability, bond rearrangement, and near-Fermi flat-band tuning. Buckled SiKL is a candidate platform for strain-controlled flat-band and electronic correlation physics.

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