Improving performance of monolayer arsenene tunnel field-effect transistors by defects

We systematically investigate the transport properties of monolayer arsenene tunneling field-effect transistors (TFETs) along the armchair and zigzag directions using first-principles calculations based on density functional theory (DFT) combined with the non-equilibrium Green's function (NEGF) approach. We introduce five types of defects at the source-channel interface and study their influences on the device performance. The pristine arsenene TFETs along the armchair direction have large ON-state currents due to the small effective masses, but still cannot meet the International Technology Roadmaps of Semiconductor 2022 (ITRS 2022) requirements for high performance (HP) devices. The adsorption of one and two H atoms can significantly enhance the ON-state currents to above 1412 μA μm^-1 and reduce subthreshold swing (SS) to below 60 mV decade^-1 for both n- and p-type devices, satisfying the ITRS 2022 requirements for HP devices. Besides, the p-type As and the n-type Li adatoms can improve the performance of p-type and n-type devices, respectively. The pristine arsenene TFETs along the zigzag direction with low ON-state currents already meet the ITRS 2022 requirements for low-power (LP) devices. The performance of the p-type TFETs as LP devices can be improved by p-type SV and the As adatom by increasing the ON-state currents and/or reducing the SS. On the other hand, the adsorption of one H adatom can remarkably increase the ON-state current of the p-type TFET to 1563 μA μm^-1 and reduce SS to 34 mV decade^-1, allowing the device to work as an HP device. We further confirm that the enhancement of the ON-state currents is due to the shortening of the band-to-band tunneling path through the defect induced gap states. Our calculations provide a theoretical guide to improve the performance of TFETs based on arsenene or other monolayer materials by suitable defects.