Novel Janus GaInX₃ (X = S, Se, Te) single-layers: first-principles prediction on structural, electronic, and transport properties

Abstract

In this paper, the structural, electronic, and transport properties of Janus GaInX3 (X = S, Se, Te) single-layers are investigated by a first-principles calculations.

XSnS3 (X = Ga, In) monolayer semiconductors as photo-catalysts for water splitting: a first principles study

“…Moreover, the proposed monolayer materials show small Young's modulus of about 55.00 and 62.00 N m −1 . Obviously, the obtained Young's modulus for 2D XSnS 3 are smaller than those calculated for GaInS 3 and GaInSe 3 monolayers 42 and those reported for Janus MoSSe (N m −1 ) 43 or MoS 2 (N m −1 ) 44 which indicates that our predicted single-layers materials are mechanically flexible showing plastic deformation and a large mechanical strain threshold. Furthermore, the polar diagram of the Poisson ratio ( ν = C 12 / C 11 ) is illustrated in Fig.…”

Anisotropy in colossal piezoelectricity, giant Rashba effect and ultrahigh carrier mobility in Janus structures of quintuple Bi2X3 (X = S, Se) monolayers

“…The electron mobilities along x (y) direction are 3347.74 (3216.44) cm 2 V −1 s −1 for Janus Bi 2 S 2 Se and 5053.32 (4996.49) cm 2 V −1 s −1 for Janus Bi 2 Se 2 S. Also, electron to hole mobility ratio is found to be more than 2 for the MLs. Compared to certain prior reported 2D materials, such as MoS 2 (200 cm 2 V −1 s −1 ) [92], Janus GaInX 3 (X = S, Se, Te) (202.87-580.82 cm 2 V −1 s −1 ) [93], phosphorene (80-1140 cm 2 V −1 s −1 ) [94], PtSSe (1546.52 cm 2 V −1 s −1 ) [95], and In 2 SO (3428 cm 2 V −1 s −1 ) [96], the examined MLs' electron mobility is significantly higher. The electronic conductivity of these MLs is enhanced due to such high carrier mobility; therefore, these MLs are excellent for nanoelectronic device applications.…”

Single-Layer GaInSe3: Promising Water-Splitting Photocatalyst with Solar Conversion Efficiency over 30% from Theoretical Calculations

“…From −2% to 2% biaxial strains, only very small imaginary frequencies appear near the Γ point, and they could be eliminated gradually by enlarging the supercell [36], expressing good dynamic stability (Figure S3). Single-layer GaInSe3 under biaxial strains from −2 to +2% exhibits free energy fluctuating around −160 eV and maintains the integrity of structural frames throughout the simulation process (Figures S4 and S5), proving thermal stability at 300 K. The theoretical elastic constants Cij (Table S2) satisfy the Born-Huang mechanical stability criterion of lattice The stability of unstrained single-layer GaInSe 3 has been investigated [15], and here we study its stability under biaxial strains. From −2% to 2% biaxial strains, only very small imaginary frequencies appear near the Γ point, and they could be eliminated gradually by enlarging the supercell [36], expressing good dynamic stability (Figure S3).…”

“…The large inside electric dipole produces a significant vacuum level difference ∆𝛷 between the bottom Ga-Se layer and the top Se-In-Se layer (Figures 1b and S2, and Table S1). The stability of unstrained single-layer GaInSe3 has been investigated [15], and here we study its stability under biaxial strains. From −2% to 2% biaxial strains, only very small imaginary frequencies appear near the Γ point, and they could be eliminated gradually by enlarging the supercell [36], expressing good dynamic stability (Figure S3).…”