Ferroelectric Rashba semiconductors, AgBiP2X6 (X = S, Se and Te), with valley polarization: an avenue towards electric and nonvolatile control of spintronic devices

The electric and nonvolatile control of spin in semiconductors represents a fundamental step towards novel electronic devices. In this work, using first-principles calculations we investigate the electronic properties of AgBiP2X6 (X = S, Se, and Te) monolayers, which may be a new member of ferroelectric Rashba semiconductors due to the inversion symmetry breaking arising from the ferroelectric polarization, thus allowing for the electric control of spin. The AgBiP2X6 monolayers are dynamically and thermodynamically stable up to room temperature. In the AgBiP2Te6 monolayer, the calculated band structure reveals the direct band-gap semiconducting nature in the presence of highly mobile two-dimensional electron gas near the Fermi level. The inclusion of spin-orbit coupling yields the giant Rashba-type spin splitting with a Rashba parameter of 6.5 eV Å, which is even comparable to that of some known bulk Rashba semiconductors. Except for the Rashba-type spin splitting, spin-orbit coupling together with inversion symmetry breaking also gives rise to valley polarization located at the edge of the conduction bands. The strength of the Rashba-type spin splitting and location of the conduction band minimum can be significantly tuned by applying the in-plane biaxial strain. Also, we demonstrate that these remarkable features can be retained in the presence of the BN substrate. The coexistence of the Rashba-type spin splitting (in-plane spin direction) and band splitting at the K/K' valleys (out-of-plane spin direction) makes the AgBiP2Te6 monolayer interesting for spintronics and valleytronics.