We present a comprehensive first-principles investigation of defects in 4Hb-TaS2. In this layered transition metal dichalcogenide, charge transfer between alternating Mott-insulating 1T and metallic 1H layers gives rise to exotic quantum phases such as the Kondo effect and topological superconductivity. Motivated by recent defect manipulation in 4Hb-TaS2 via STM, we address their microscopic nature and impact on interlayer charge transfer. To this end, we systematically analyze over 90 defects using large-scale density functional theory (DFT) calculations. Our extensive dataset, compiled from STM simulations, defect formation energies, work functions, and charge transfer, establishes a foundational resource for future theoretical and experimental studies on defect engineering in 4Hb-TaS2.
@article{arxiv.2603.24486,
title = {Revealing Charge Transfer in Defect-Engineered 4H$_\mathrm{b}$-TaS$_2$},
author = {Siavash Karbasizadeh and Wooin Yang and Wonhee Ko and Haidong Zhou and An-Ping Li and Tom Berlijn and Sai Mu},
journal= {arXiv preprint arXiv:2603.24486},
year = {2026}
}