Emergence of Weyl Points and Large Anomalous Hall Conductivity in Layered Bi2TeMnI2

In recent years, the narrow band gap layered materials were reported as an interesting candidate for energy efficient devices. Here, we chose BiTeI, a layered material that has significant Rashba spin splitting, for charge modification with a purpose to explore the electronic, magnetic and topological properties. Chemical doping with Mn atom is done to the Te site in BiTeI. On the basis of density functional theory calculations, we found that the parent material BiTeI is a semiconductor with an indirect band gap of ∼0.46 eV within full-relativistic mode. The orbital contributions around the Fermi level are found to be mainly from the Bi-6p, I-5p and Te-5p states in the electronic structure. Upon chemical doping by Mn to Bi, Te and I separately, doping to Te site is energetically favorable with a ferromagnetic ground state and a semimetallic behaviour. The doped material, i.e., Bi₂TeMnI₂, is found to be a magnetic Weyl semimetal with six Weyl points close to the Fermi level (around 100 meV in the conduction region). Our calculations suggest Bi₂TeMnI₂ as a probable candidate of Weyl semimetal. The emergence of Weyl points gives rise to a large intrinsic anomalous Hall conductivity of upto ∼750 Ω^-1cm^-1. The calculated negative value of formation energy (-0.233 eV) and the positive phonon frequency suggests Bi₂TeMnI₂ to be thermodynamically favorable and dynamically stable. This work deserves a transport experiment to confirm our claim which might provide insights towards discovering new quantum materials suitable for high-speed electronics, spintronics and quantum computing.