High-Throughput Computational Screening of Two-Dimensional Semiconductors

Understanding the thermodynamic, dynamic, bonding, and electrocatalytic properties of low-dimensional MgPSe3

“…According to the results gathered in Table 2, such conditions are accomplished, providing an indication that 2D MgPSe 3 is also mechanically stable. Our calculated elastic stiffness agrees very well with the available results of Hashemi et al 31 and Wang et al, 37 with a discrepancy of less than 5%. We have also obtained the Young modulus (E), Area modulus (K), and Shear modulus (C shear ), which are given in Table 2 and can be used to examine the anisotropy of the 2D structure.…”

Electronic and thermoelectric properties of semiconducting Bi2SSe2 and Bi2S2Se monolayers with high optical absorption

“…Both Bi 2 Se 3 and Bi 2 SSeTe monolayers having the same structure as our materials showed high optical absorption in past research, 46,53 which made us very curious about the optical properties of the Bi 2 SSe 2 and Bi 2 S 2 Se monolayers. For bulk materials, the optical absorption is always estimated using the…”

“…164) consist of five monoatomic sublayers (X-Bi-Y-Bi-X) called the quintuple layer (QL). The fully relaxed structures of the Bi 2 SSe 2 and Bi 2 S 2 Se monolayers and their high-symmetry path in the first Brillouin zone 46 are illustrated in Fig. 1.…”

“…It is shown that our results are consistent with those obtained from high-throughput calculations, 27 indicating that our calculations are reliable. The elastic constants satisfy the elastic stability criteria for 2D materials, 46,49 The spatial distribution of the valence electrons can often exhibit some characteristics of chemical bonds, and this can be visualized using the electron localization function (ELF). Fig.…”

Spin-Gapless States in Two-Dimensional Molecular Ferromagnet Fe2(TCNQ)2

“…Lastly, we analyzed its mechanical stability by calculating the elastic constants from the strain−stress relationship. 30,31 where θ is the angle between the x-and arbitrary θ-direction (i.e., the x-direction is along the direction of θ = 0°, and the ydirection is along the direction of θ = 90°).…”