Band Gap Engineering of Nitrogen-Doped Monolayer WSe$_2$ Superlattice and its application to Field Effect Transistor

Abstract

We systematically investigate the electronic structures of pristine monolayer WSe$_2$ and WSe$_2$ superlattices with periodic nitrogen substitution. Unlike random doping, which often introduces in-gap impurity states, periodic nitrogen doping primarily modulates the band gap, thereby facilitating effective band gap engineering for electronic and optoelectronic applications. The gap narrows monotonically with increasing dopant density (pristine $>$ 8-row $>$ 6-row $>$ 4-row), directly influencing device switching. We also evaluate the FET performance of nanojunctions created by these configurations by examining the contour plot of current density as a function of temperature and gate voltage, which quantifies how bandgap engineering affects switching characteristics. Our calculations clarify the classical-quantum crossover in sub-10 nm 2D FETs: as $T$ rises, $J$ approaches the thermionic current; as $T$ falls, quantum tunneling dominates, and the steep energy dependence of $\tau(E)$ may break the classical limit of subthreshold swing imposed by the Boltzmann tyranny. The optimal gating range ($V_g^\mathrm{ON}$, $V_g^\mathrm{OFF}$) is investigated for each temperature, insensitive to temperature in the high-temperature regime, confirming the good thermal stability of the FET devices. A comparison study demonstrates that the 4-row structure, with large $J_\mathrm{OFF}$ and restricted operation range, is inappropriate for realistic FET applications. The pristine structure has a high $V_g^\mathrm{OFF}$ ($\sim$1.1 V) makes it less practical, since such a large threshold voltage may promote time-dependent dielectric breakdown (TDDB) of the oxide layer, reducing device dependability. The 6-row and 8-row structures exhibit more favorable $V_g^\mathrm{OFF}$ values ($\sim$0.75 V), achieving compromise, making them more promising candidates for future FET integration.