Dynamical variation of the properties of materials in a controllable and reversible manner is highly desirable for obtaining next-generation multifunctional materials. This work involves modulation of the interfacial electronic and optical properties of Na-intercalated two-dimensional (2D) van der Waals heterostructure (vdW-HS) consisting of puckered silicene and hexagonal boron nitride (hBN) through layer-sliding. A nifty modeling of silicene/hBN vdW-HS significantly minimized the lattice mismatch between silicene and hBN from 35.32 to 2.97%. Afterwards, most stable site for Na at the interface is screened out. To demonstrate the variation of properties dynamically, silicene layer is slided over hBN in regular intervals, and various parametric quantities relating to physical properties are calculated with PW-LDA and PBE-GGA functionals repetitively and compared. To check the stability of vdW-HS along the sliding pathway relative total energies, vdW interactions and vdW-gaps are computed. Planar average charge density difference (∆ρ), charge transfer (∆Q), and interface dipole moment (∆μ) are also calculated and varied to study the interfacial electronic properties due to layer-sliding and intercalation. It is found that ∆Q at the interface for fully vdW-HS is 15% and 12% higher than the un-slided vdW-HS with PW-LDA and PBE-GGA, respectively. A number of optical properties relating to the intercalated silicene/hBN vdW-HS such as real \({[\varepsilon }_{1}\left(\omega \right)]\) and imaginary \({[\varepsilon }_{2}\left(\omega \right)]\) parts of complex dielectric function, electron energy loss function \([L\left(\omega \right)]\), diagonal components of dielectric tensor [ε(\(i\omega )]\), and optical joint density of states \([J\left(\upomega \right)]\) have been discussed in detail. The maximum absorption takes place for in-plane \({\varepsilon }_{2}\left(\omega \right)\) at around 3.63/3.71, 3.63/3.96, and 3.68/3.68 eV with PW-LDA/PBE-GGA for un-slided, half slided, and fully slided silicene/hBN vdW-HS, respectively. Polarization and energy losses are reduced whereas optical absorption is increased by 13.69 and 16.23% in the case of PW-LDA and PBE-GGA for fully slided vdW-HS as compared with the un-slided vdW-HS. Proposed layer-sliding method can be developed as a general approach for real-time fine-tuning of the properties of layered materials.

为了获得下一代多功能材料，非常需要以可控和可逆的方式动态改变材料的性能。这项工作涉及通过层滑动调制由褶皱硅烯和六方氮化硼 (hBN) 组成的钠插层二维 (2D) 范德华异质结构 (vdW-HS) 的界面电子和光学特性。硅烯/六方氮化硼 vdW-HS 的巧妙建模将硅烯和六方氮化硼之间的晶格失配从 35.32% 显着降至 2.97%。然后，筛选出界面上 Na 最稳定的位点。为了动态地展示性能的变化，硅烯层定期在六方氮化硼上滑动，并使用 PW-LDA 和 PBE-GGA 泛函重复计算与物理性能相关的各种参数量并进行比较。为了检查 vdW-HS 沿着滑动路径相对总能量的稳定性，计算了 vdW 相互作用和 vdW-间隙。还计算并改变平面平均电荷密度差 (Δ ρ )、电荷转移 (Δ Q ) 和界面偶极矩 (Δ μ )，以研究由于层滑动和插层而产生的界面电子特性。结果发现，完全 vdW-HS 的界面处的 ΔQ 分别比带有 PW-LDA 和 PBE-GGA 的未滑动 vdW-HS 高 15% 和 12%。与插层硅烯/六方氮化硼 vdW-HS 有关的许多光学特性，例如实数\({[\varepsilon }_{1}\left(\omega \right)]\)和虚数\({[\varepsilon }_ {2}\left(\omega \right)]\)复介电函数部分，电子能量损失函数\([L\left(\omega \right)]\)，介电张量 [ ε ( \( i\omega )]\)和光学联合状态密度\([J\left(\upomega \right)]\)已被详细讨论。使用 PW-LDA/PBE 时，平面内\({\varepsilon }_{2}\left(\omega \right)\) 的最大吸收发生在 3.63/3.71、3.63/3.96 和 3.68/3.68 eV 左右-GGA 分别表示未滑动、半滑动和完全滑动的硅烯/hBN vdW-HS。与未滑动的 vdW-HS 相比，完全滑动的 vdW-HS 的 PW-LDA 和 PBE-GGA 的偏振和能量损失减少，而光吸收增加了 13.69% 和 16.23%。所提出的层滑动方法可以开发为实时微调层状材料性能的通用方法。