Revealing Charge Transfer in Defect-Engineered 4H${}_{\mathrm{b}}$-TaS${}_2$

Siavash Karbasizadeh, Wooin Yang, Wonhee Ko +4

We present a comprehensive first-principles investigation of defects in 4$H_b$-TaS${}_2$. In this layered transition metal dichalcogenide, charge transfer between alternating Mott-in…