Orbital Coupling–Anion Synergy in AB₂Ch₄ Semiconductors: Band Engineering for high-Performance p-Type Transparent Conductive Materials

Abstract

The scarcity of high-performance p-type transparent conductive materials (p-TCMs) stems from fundamental trade-offs between wide bandgaps and conductivity, compounded by the intrinsically constrained acceptor doping due to the valence band maximum (VBM) characteristics. Herein, we propose a "dual-track coupling–anion synergy" strategy to design ternary AB₂Ch₄ semiconductors that circumvent these limitations. Stepwise screening of 45 candidates identifies 9 high-performance p-TCMs exhibiting exceptional visible-light transparency and ultrahigh hole mobility (up to 10³ cm²/V·s). Various empirical determinations and phase-diagram-guided defect analysis confirm both intrinsic p-type conduction and enhanced dopability in the screened compounds BaGa₂Se₄ and CdAl₂Te₄. This work establishes a design-before-screening paradigm for materials discovery, enabling the efficient development of p-TCM from wide-gap systems and accelerating breakthroughs in transparent electronics, while advancing the full functionalization of semiconductor devices.