Two-dimensional Janus MGeSiP₄ (M = Ti, Zr, and Hf) with an indirect band gap and high carrier mobilities: first-principles calculations

Abstract

Novel Janus materials have received broad interest as the rising theoretical explorations and increased successful fabrication reports in these recent years due to outstanding properties created by their out-of-plane asymmetry....

Moderate direct band-gap energies and high carrier mobilities of Janus XWSiP2 (X = S, Se, Te) monolayers via first-principles investigation

“…The calculated E coh value of the SWSiP 2 , as presented in Table 1 is −6.97 eV per atom, SeWSiP 2 is −6.81 eV per atom, and TeWSiP 2 is −6.62 eV per atom. These negative and high E coh values of about −6 eV per atom are comparable to that of the other reported Janus materials, 38 demonstrating the high energetic stability of the XWSiP 2 monolayers for the experimental fabrication.…”

Crystal lattice and electronic and transport properties of Janus ZrSiSZ2 (Z = N, P, As) monolayers by first-principles investigations

“…The negative E coh suggests that the two monolayers have energetically favorable structures. Besides, the low E coh values (about −6 eV per atom) are similar to that of other 2D Janus materials 39 and lower than that of the recently reported STiSiP 2 (−4.78 eV per atom) and STiSiAs 2 (−4.49 eV per atom). 40 Thus, the ZrSiSP 2 and ZrSiSAs 2 monolayers have high energetic stability for the experimental synthesis.…”

Janus TiSi Z 3H ( Z = N, P, As) monolay

“…It is well-known that 2D Janus structures are characterized by the vertical asymmetry in their crystalline structures [21,22]. The breaking of symmetry structures in 2D materials has led to many new physical effects appearing [23][24][25][26][27]. The intrinsic symmetry breaking is considered an effective way to induce the Rashba effect in 2D structures [28].…”