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By means of first-principles calculations, we explore systematically thegeometric, electronic and piezoelectric properties of multilayer SnSe. We findthat these properties are layer-dependent, indicating that the interlayerinteraction plays an important role. With increasing the number of SnSe layersfrom 1 to 6, we observe that the lattice constant decreases from 4.27$\mathring{A}$ to 4.22 $\mathring{A}$ along zigzag direction, and increasesfrom 4.41 $\mathring{A}$ to 4.51 $\mathring{A}$ along armchair direction closeto the bulk limit (4.21 $\mathring{A}$ and 4.52 $\mathring{A}$, respectively);the band gap decreases from 1.45 eV to 1.08 eV, approaching the bulk gap 0.95eV. Although the monolayer SnSe exhibits almost symmetric geometric andelectronic structures along zigzag and armchair directions, bulk SnSe isobviously anisotropic, showing that the stacking of layers enhances theanisotropic character of SnSe. As bulk and even-layer SnSe have inversioncenters, they cannot exhibit piezoelectric responses. However, we show that theodd-layer SnSe have piezoelectric coefficients much higher than those of theknown piezoelectric materials, suggesting that the odd-layer SnSe is a goodpiezoelectric material.

Layer dependence of geometric, electronic and piezoelectric properties of SnSe