Ab initio design and control of quantum emitters in low-dimensional materials

The formation of atomic defects is unavoidable in 2D materials with currently available growth techniques¹. Nevertheless, a myriad of functionalities in modern optoelectronic and nanophotonic devices leverage quantum defects including the recent demonstration of single photon emitters in 2D materials². In parallel, advances in scanning probe techniques provide opportunities to directly create, manipulate and characterize defects down to the atomic scale in 2D materials³. We predict optically active quantum defects in 2D transition metal dichalcogenides from first-principles. We will discuss the excited state defect configuration(s) and the corresponding electron-phonon interactions⁴ to quantify the optical efficiency of emitters via the Huang-Rhys factor. Our work presents a pathway for maximizing the optical efficiency of designer quantum emitters in low-dimensional systems and provides a deterministic choice for defect creation at the atomic scale³.
[1] D. Edelberg, et al, Nano Lett. 19, 7, (2019)
[2] C. Chakraborty, et al Nat. Nano. 10, 507 (2015)
[3] O. Dyke et al, Nat. Mat., 4, 497, (2019)
[4] P. Narang et al, Adv. Func. Mat. /10.1002/adfm.201904557 (2019)