The geometrical and electronic structures, elastic constants, dielectric permittivities, phonon spectra, thermal properties and optical responses of Janus ZrOS monolayer have been investigated by first-principles calculations. The lattice constant a, Zr–O bond length $d_{\text{Zr}-\text{O}}$, Zr–S bond length $d_{\text{Zr}-\text{S}}$, band gap $E_{\text{g}}$, in-plane stiffness $C$ and Poisson's ratio $\upsilon$ of the Janus ZrOS monolayer are 3.44 Å, 2.15 Å, 2.55 Å, 1.88 eV, 226.35 N/m and 0.26, respectively. A p-d hybridized ionic bond exists in Janus ZrOS monolayer, instead of sp² hybridized covalent bond in graphene. The larger values of Born effective charges $Z_{11}^{\ast }\left(\text{Zr}\right)=Z_{22}^{\ast }\left(\text{Zr}\right)=6.76$, $Z_{11}^{\ast }\left(\text{O}\right)=Z_{22}^{\ast }\left(\text{O}\right)=-3.58$ and $Z_{11}^{\ast }\left(\text{S}\right)=Z_{22}^{\ast }\left(\text{S}\right)=-3.18$ in-plane than the nominal chemical valences of +4 for Zr and −2 for O and S, reflecting a strong dynamic charge transfer from Zr atom to O and S atoms. After taking into account the Born effective charge and dielectric constant, the three acoustic-active modes (one A₁ and two E_u) are degenerated (zero frequency) at $\Gamma$ point, while a LO-TO splitting is observed for either Raman-active mode E_g or IR-active mode E_u at $\Gamma$ point. The large dielectric permittivity, mechanical stability and dynamical stability make Janus ZrOS monolayer a promising dielectric material in modern semiconductor industry. The high and sharp absorption peaks in visible and UV light region propose Janus ZrOS monolayer a visible and UV light sensor application.

通过第一性原理计算研究了Janus ZrOS单层的几何和电子结构，弹性常数，介电常数，声子谱，热性质和光学响应。晶格常数a，Zr–O键长$d_{\text{锆}--\text{Ø}}$，Zr–S键长 $d_{\text{锆}--\text{小号}}$，带隙 ${Ë}_{\text{G}}$，面内刚度 $C$ 和泊松比 $\upsilon$Janus ZrOS单层膜的最大分子量分别为3.44Å，2.15Å，2.55Å，1.88 eV，226.35 N / m和0.26。在Janus ZrOS单层中存在pd杂化的离子键，而不是石墨烯中的sp ²杂化的共价键。有效收费的较大值${ž}_{11}^{\ast }（\text{锆}）={ž}_{22}^{\ast }（\text{锆}）=6.76$， ${ž}_{11}^{\ast }（\text{Ø}）={ž}_{22}^{\ast }（\text{Ø}）=--3.58$ 和 ${ž}_{11}^{\ast }（\text{小号}）={ž}_{22}^{\ast }（\text{小号}）=--3.18$在平面内，Zr的标称化学价为+ 4，O和S的标称化学价为-2，反映出Zr原子向O和S原子的强动态电荷转移。考虑到Born有效电荷和介电常数后，三个声激活模式（一个A ₁和两个E _u）在0时退化（零频率）。$\Gamma$点，而在拉曼激活模式E _g或红外激活模式E _u观察到LO-TO分裂时$\Gamma$点。大的介电常数，机械稳定性和动态稳定性使Janus ZrOS单层成为现代半导体工业中有希望的介电材料。可见光和紫外光区域的吸收峰高而尖锐，表明Janus ZrOS单层膜是可见光和紫外光传感器的应用。