2D Janus Niobium Oxydihalide NbO$XY$: Multifunctional High-Mobility Piezoelectric Semiconductor for Electronics, Photonics and Sustainable Energy Applications

Abstract: Two-dimensional (2D) niobium oxydihalide NbOI$2$ has been recently demonstrated as an excellent in-plane piezoelectric and nonlinear optical materials. Here we show that Janus niobium oxydihalide, NbO$XY$ (X, Y = Cl, Br, I and X$\neq$Y), is a multifunctional anisotropic semiconductor family with exceptional piezoelectric, electronic, photocatalytic and optical properties. NbO$XY$ are stable and mechancially flexible monolayers with band gap around the visible light regime of $\sim 1.9$ eV. The anisotropic carrier mobility of NbO$XY$ lies in the range of $10^3 \sim 10^4$ cm$^2$V$^{-1}$s$^{-1}$, which represents some of the highest among 2D semiconductors of bandgap $\gtrsim 2$ eV. Inversion symmetry breaking in Janus NbO$XY$ generates sizable out-of-plane $d{31}$ piezoelectric response while still retaining a strong in-plane piezoelectricity. Remarkably, NbO$XY$ exhibits an additional out-of-plane piezoelectric response, $d_{32}$ as large as 0.55 pm/V. G$_0$W$_0$-BSE calculation further reveals the strong linear optical dichroism of NbO$XY$ in the visible-to-ultraviolet regime. The optical absorption peaks with $14\sim18$ \% in the deep UV regime ($5\sim6$ eV), outperforming the vast majority of other 2D materials. The high carrier mobility, strong optical absorption, sizable built-in electric field and band alignment compatible with overall water splitting further suggest the strengths of NbO$XY$ in energy conversion application. We further propose a directional stress sensing device to demonstrate how the out-of-plane piezoelectricity can be harnessed for functional device applications. Our findings unveil NbO$XY$ as an exceptional multifunctional 2D semiconductor for flexible electronics, optoelectronics, UV photonics, piezoelectric and sustainable energy applications.