We report layered TiCl₂ monolayer to be a robust antiferromagnetic (AFM) semiconductor by investigating its geometry, stability, electronic and magnetic properties using first-principles calculation and Monte Carlo (MC) simulation. The TiCl₂ monolayer exfoliated from layered TiCl₂ bulk is verified to be an AFM semiconductor with a relatively wide band gap by spin-polarized density of states and energy band structure calculations. Phonon dispersion and elastic modulus calculations show that the TiCl₂ monolayer is dynamically and mechanically stable, respectively. The Néel temperature is evaluated to be 368K by MC simulation based on Ising model. Additionally, the band gap, the magnetic moment of a single Ti atom and the Néel temperature can be significantly tuned by applied biaxial strain, but the AFM semiconducting behavior is robust against the applied strains, indicating that the TiCl₂ monolayer is a potential candidate for high-speed AFM spintronic applications.

中文翻译：

---

层状 TiCl2 单层作为反铁磁半导体

我们通过使用第一性原理计算和蒙特卡罗 (MC) 模拟研究其几何形状、稳定性、电子和磁性特性，报告层状 TiCl _{2单层是一种坚固的反铁磁 (AFM) 半导体。}通过自旋极化态密度和能带结构计算，证明从层状TiCl ₂块体剥离的TiCl ₂单层是具有较宽禁带宽度的AFM半导体。声子色散和弹性模量计算表明，TiCl ₂单层分别是动态和机械稳定的。Néel 温度被评估为 368K 通过 MC 模拟基于 Ising 模型。此外，带隙、单个 Ti 原子的磁矩和 Néel 温度可以通过施加的双轴应变显着调节，但 AFM 半导体行为对施加的应变具有鲁棒性，表明 TiCl ₂单层是潜在的候选材料高速 AFM 自旋电子学应用。