Chen Xinrui, Su Su, Wang Xuewen, Chen Xuanyu, Ahmad Syed Awais, Xu Lin, Zhang Weibin
College of Physics and Electronics Information, Yunnan Key Laboratory of Opto-Electronic Information Technology, Key Laboratory of Advanced Technique & Preparation for Renewable Energy Materials-Ministry of Education, Yunnan Normal University Kunming 650500 P. R. China
RSC Adv. 2025 Jun 23;15(27):21311-21325. doi: 10.1039/d5ra02387d.
This study investigated the changes in the electronic properties of the FeCl/MoSiN heterostructure by modulating interlayer distance, in-plane strain, and external electric field. The results indicated that the FeCl/MoSiN van der Waals heterostructure (vdWH) is an indirect band gap semiconductor with a band gap of 1.21/2.21 eV, as determined by a PBE/HSE06 calculations, and forms a type-I heterojunction. The equilibrium interlayer distance (Δ) is 3.35 Å and altering it results in a decrease in the band gap. Subsequently, a biaxial strain () was applied to the heterostructure. With compressive strain, the band gap shows a linear decrease. When = -4%, the material changes from semiconductor to metallic state. Under tensile strains ranging from 1 to 3%, the band gap sharply decreases from 0.89 to 0.22 eV. Under a vertical external electric field in the -0.7 to 0.8 V Å range, the band gap stabilizes at around 0.9 eV. Notably, at -0.8 V Å, the band gap reaches zero.
本研究通过调节层间距离、面内应变和外部电场，研究了FeCl/MoSiN异质结构的电子性质变化。结果表明，FeCl/MoSiN范德华异质结构（vdWH）是一种间接带隙半导体，根据PBE/HSE06计算，其带隙为1.21/2.21 eV，并形成I型异质结。平衡层间距离（Δ）为3.35 Å，改变它会导致带隙减小。随后，对异质结构施加双轴应变（）。在压缩应变下，带隙呈线性减小。当 = -4%时，材料从半导体转变为金属态。在1%至3%的拉伸应变下，带隙从0.89 eV急剧减小至0.22 eV。在-0.7至0.8 V Å范围内的垂直外部电场下，带隙稳定在约0.9 eV。值得注意的是，在-0.8 V Å时，带隙变为零。
