First-principles calculations to investigate structural, electronic and optical properties of Janus AsMC3 (M: Sb, Bi) monolayers for optoelectronic applications

Strain Engineering of the Electronic and Optical Properties of Predicted Janus CaFBr Monolayer for Potential Use in Optoelectronic Devices: A Density Functional Theory Study

“…Also, using the first principles calculations, several 2D Janus monolayers based on bismuth have been reported to be thermodynamically stable with bandgap ranges from infrared to visible region of absorption coefficient. [ 37–39 ] The electronic and optical properties of monolayer ZrBrCl under the modulation effect of biaxial strain by using the first‐principles calculations combined with Boltzmann transport theory. [ 40 ] The results show that strain has an obvious regulating effect on the energy bandgap and the absorption coefficient of ZrBrCl monolayer which can be applied in the field of electronic devices and may be a potential water‐splitting photocatalyst.…”

“…Also, using the first principles calculations, several 2D Janus monolayers based on bismuth have been reported to be thermodynamically stable with bandgap ranges from infrared to visible region of absorption coefficient. [37][38][39] The electronic and optical properties of monolayer ZrBrCl under the modulation…”

Two-Dimensional VSi2X2N2 (X = P, As, Sb, Bi) Janus Monolayers: Spin-Polarized Electronic Structure and Perpendicular Magnetic Anisotropy

“…The unique chemical and physical properties of two-dimensional (2D) materials have garnered significant attention [1,2], with new materials such as silicene, phosphorene and transition metal disulfides emerging following the successful preparation of graphene [3][4][5]. Two-dimensional materials have desirable properties as insulators, semiconductors, metals and superconducting materials [6][7][8].…”

“…In recent years, attention has turned toward a new derivative of 2D materials known as "Janus monolayers" [15,16]. The asymmetric mirror-image structure of Janus materials is the key to extending their electronic properties and discovering novel phenomena [3,17]. The Janus structure can induce an out-of-plane dipole moment on the surface of a material [18,19], which makes it easier to generate out-of-plane piezoelectricity in 2D Janus monolayers [20].…”

Strain effects on the structural, electronic, optical and thermoelectric properties of Si2SeS monolayer with puckered honeycomb structure: A first‐principles study

“…Moreover, the synthesis of a new type of transition metal dichalcogenides Janus MoSSe monolayer by substituting the top layer S atoms by Se atoms in monolayer MoS 2 has been opened a new chapter in 2D materials [6]. Many experimental and theoretical investigations demonstrate that the 2D materials possess a suitable bandgap making them promising materials for electronics [7], optoelectronic [8, 9], thermoelectric [10], catalysis [11], and piezoelectric applications [12]. Significant experimental and theoretical efforts have been addressed to enhance the thermoelectric performances of materials.…”