We investigate the tuning of the electronic properties of pentagonal PdSe₂ monolayer by applying external strain. We find that the electronic structure of PdSe₂ monolayer can be flexibly modulated by applying the uniaxial as well as biaxial strains. Under the tensile strain (uniaxial or biaxial), the bandgap remains indirect with CBM at M point and VBM at a k-point along the \(\varGamma \)-X path. The bandgap decreases monotonically from 1.34 to 0.83 eV (0.34 eV) under uniaxial (biaxial) tensile strains of 8%. Under compressive strain, the bandgap transforms from indirect to quasi-direct with both CBM and VBM at k-points along the \(\varGamma \)-X path. The change in bandgap under compressive strain is not significant as compared to corresponding value of tensile strains.

我们研究了通过施加外部应变来调节五边形PdSe ₂单层电子性能。我们发现，通过施加单轴和双轴应变，可以灵活地调制PdSe ₂单层的电子结构。在拉伸应变（单轴或双轴）下，带隙沿\（\ varGamma \）- X路径在M点处的CBM和在k点处的VBM保持间接。在8％的单轴（双轴）拉伸应变下，带隙从1.34降至0.83 eV（0.34 eV）。在压缩应变下，带隙沿C （\ varGamma \）在k点处从CBM和VBM都从间接转换为准直接-X路径。与相应的拉伸应变值相比，压缩应变下的带隙变化不明显。