Symmetry-Breaking-Induced Multifunctionalities of Two-Dimensional Chromium-Based Materials for Nanoelectronics and Clean Energy Conversion

First-principles study of BX–SiS (X = As, P) van der Waals heterostructures for enhanced photocatalytic performance

“…Table 1 clearly shows that using the HSE06 functional, bandgap values at K points are greater than those obtained using the PBE-functional. A similar trend has been demonstrated in group III–V and group IV–VI 2D materials, 59–61 BX–ZnO, 36 GaN–SiS, 37 and BY–MX 2 (BAs–WSe 2 and BP–WS 2 ) 38 have all shown similar trends. Additionally, the partial density of states (PDOS) of the pristine monolayers and vdW heterostructures under study, as shown in Fig.…”

First principles study of electronic properties and optoelectronic performance of type-II SiS/BSe heterostructure

“…17 It has been reported that 2D chromium-based materials possess multiple functionalities induced by symmetry-breaking which makes them promising for nanoelectronics and clean energy conversion. 18 Using the dipole-engineering technique, the Janus Ga 2 SeTe/InS heterostructure has been recently proven to have superior power-conversion efficiency because of effective separation of excitons at its interface. 19 Recently, single layered group-IV and group-III monochalcogenides have demonstrated a wide range of uses in photocatalysis.…”

Atomically Thin Semiconductor TiPtGe and Heterostructure of β-Antimonene/TiPtGe: A First-Principles Study

“…Structural symmetry breaking can significantly influence the physical properties of 2D materials. − To testify to this, the dipole moment of the ML-TiPtGe were calculated (see Figure S16). The dipole moment of the TiPtGe monolayer is 0.55 D, and points from Ti-side to Ge-side.…”