Orbital-Selective Engineering of Strain-Tunable Chern Insulators in Momentum Space

TL;DR

This paper demonstrates how biaxial strain can dynamically control topological phases and functional properties in Tc-adsorbed penta-hexa silicene through orbital-selective engineering, enabling tunable quantum materials.

Contribution

It introduces a strain-driven method to modulate topological order and functional responses via momentum-space orbital engineering in a 2D material.

Findings

Strain induces a sequence of topological phase transitions in Tc_PH-Si.

A critical state at -2 strain exhibits a direct bandgap and optimal functional response.

A nontrivial topological state at -4 strain has significantly enhanced orbital hybridization.

Abstract

Unlike conventional approaches where topological order is statically fixed post-synthesis, we demonstrate that a single external knob-strain-can independently modulate topological order and functional responses in the Tc-adsorbed penta-hexa silicene (Tc_PH-Si) monolayer, with both properties governed by a single microscopic mechanism: momentum-space orbital-selective engineering of Tc-dxz_Si-px hybridization. Combining first-principles calculations and tight-binding models, we show that biaxial strain drives a complete topological pathway: C=1 (0) to C=0 (-2) to C = -1 (-3 to -4) to C = 0 metallic state (-6). This is exemplified by two pivotal states: a topologically critical point yet functionally optimal state at -2 strain (C=0) hosting a direct bandgap (0.17 eV) and d11 = 8.34 pm_V, and a topologically nontrivial but equally optimal state at -4 strain (C = -1) with d11 = 11.01 pm_V-three times that of MoS2. Berry curvature analysis reveals that functionality arises from local orbital hybridization strength, while topology originates from its global phase distribution. This establishes a new paradigm for materials design, transforming static functional materials into dynamically tunable quantum platforms.