Tunable electronic and optical properties of GeC/PtO2 vdW hetero-bilayer using first-principles study

The detailed optical and electronic characteristics of 2D GeC PtO2 under biaxial strains electric fields across the plane are studied systematically using density functional theory (DFT) based first-principles framework. six different stacking patterns stacked van der Waals (vdW) GeC/PtO2 hetero-bilayers were DFT screened, HBL 4 5 found both dynamically stable energetically favorable, evident from non-zero phonon frequency negative binding energy dispersion calculations, respectively. bandgap is to be ∼2.08 eV (direct) ∼1.63 (indirect), while bandgaps in vdW (HBL 5) 0.51 (0.49 eV). Biaxial strain lowered by ∼11.13 (∼1.81) times at 6% compressive (tensile) 5). Semiconductor-to-metal switching HBLs ±0.6 V/Å cross-plane field. All show type-II band-alignment, difference charge projected state contour, indicating spatial carrier separation capability. peak absorption coefficient ∼3.1 × 105 cm−1 310 nm for 5, which comparable high-absorbing perovskite material. Moreover, sensitive fields, increased visible band tensile HBLs. These exceptional findings engineered indicate promising application this material advanced nanoelectronics.