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 an “orbital coupling–anion synergy” strategy to design ternary AB₂Ch₄ semiconductors that circumvent these limitations. Stepwise screening of 45 designed candidates identifies nine promising p-TCMs with exceptional visible-light transparency and low hole effective masses, which are favorable for high mobility. 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.