Large piezoelectric responses and ultra-high carrier mobility in Janus HfGeZH (Z = N, P, As) monolayers: a first-principles study.

Breaking structural symmetry in two-dimensional layered Janus materials can result in enhanced new phenomena and create additional degrees of piezoelectric responses. In this study, we theoretically design a series of Janus monolayers HfGeZH (Z = N, P, As) and investigate their structural characteristics, crystal stability, piezoelectric responses, electronic features, and carrier mobility using first-principles calculations. Phonon dispersion analysis confirms that HfGeZH monolayers are dynamically stable and their mechanical stability is also confirmed through the Born-Huang criteria.

Two-dimensional Janus SiOX (X = S, Se, Te) monolayers as auxetic semiconductors: theoretical prediction.

The auxetic materials have exotic mechanical properties compared to conventional materials, such as higher indentation resistance, more superior sound absorption performance. Although the auxetic behavior has also been observed in two-dimensional (2D) nanomaterials, to date there has not been much research on auxetic materials in the vertical asymmetric Janus 2D layered structures. In this paper, we explore the mechanical, electronic, and transport characteristics of Janus SiOX (X = S, Se, Te) monolayers by first-principle calculations.

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

From the extending requirements for using innovative materials in advanced technologies, it is necessary to explore new materials for relevant applications. In this work, we design new two-dimensional (2D) Janus ZrSiSZ (Z = N, P, As) monolayers and investigate their crystal lattice and dynamic stability by using density functional theory investigations. The two stable structures of ZrSiSP and ZrSiSAs are then systematically examined for thermal, energetic, and mechanical stability, and electronic and transport properties.

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

Two-dimensional (2D) Janus materials with extraordinary properties are promising candidates for utilization in advanced technologies. In this study, new 2D Janus XWSiP (X = S, Se, Te) monolayers were constructed and their properties were systematically analyzed by using first-principles calculations. All three structures of SWSiP, SeWSiP, and TeWSiP exhibit high energetic stability for the experimental fabrication with negative and high values, the elastic constants obey the criteria of Born-Huang, and no imaginary frequency exists in the phonon dispersion spectra.

Janus structures of the polymorph of gallium monochalcogenides: first-principles examination of GaXY (X/Y = S, Se, Te) monolayers.

Group III monochalcogenide compounds can exist in different polymorphs, including the conventional and phases. Since the bulk form of the -group III monochalcogenides has been successfully synthesized [ (2006) 235202], prospects for research on their corresponding monolayers have also been opened. In this study, we design and systematically consider a series of Janus structures formed from the two-dimensional phase of gallium monochalcogenide GaXY (X/Y = S, Se, Te) using first-principles simulations.

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

Novel Janus materials have attracted broad interest due to the outstanding properties created by their out-of-plane asymmetry, with increasing theoretical exploration and more reports of successful fabrication in recent years. Here, we construct and explore the crystal structures, stabilities, electronic band structures, and transport properties - including carrier mobilities - of two-dimensional Janus MGeSiP (M = Ti, Zr, or Hf) monolayers based on density functional theory calculations. From the cohesive energies, elastic constants, and phonon dispersion calculations, the monolayers are confirmed to exhibit structural stability with high feasibility for experimental synthesis.

New phase of group III monochalcogenide monolayers AlX (X = S, Se, and Te) with anisotropic crystal structure: first-principles study.

In this paper, we introduce a new phase of two-dimensional aluminum monochalcogenide, namely -AlX (X = S, Se, and Te). With the space group, -AlX possesses a large unit cell containing 8 atoms. The phase of AlX monolayers is found to be dynamically and elastically stable based on the evaluation of its phonon dispersions and elastic constants.

Rashba-type spin splitting and transport properties of novel Janus XWGeN (X = O, S, Se, Te) monolayers.

We discuss and examine the stability, electronic properties, and transport characteristics of asymmetric monolayers XWGeN (X = O, S, Se, Te) using density functional theory. All four monolayers of quintuple-layer atomic Janus XWGeN are predicted to be stable and they are all indirect semiconductors in the ground state. When the spin-orbit coupling (SOC) is included, a large spin splitting at the point is found in XWGeN monolayers, particularly, a giant Rashba-type spin splitting is observed around the point in three structures SWGeN, SeWGeN, and TeWGeN.

Electronic, optical, and thermoelectric properties of Janus In-based monochalcogenides.

Inspired by the successfully experimental synthesis of Janus structures recently, we systematically study the electronic, optical, and electronic transport properties of Janus monolayers In(/= S, Se, Te with≠) in the presence of a biaxial strain and electric field using density functional theory. Monolayers Inare dynamically and thermally stable at room temperature. At equilibrium, both InSTe and InSeTe are direct semiconductors while InSSe exhibits an indirect semiconducting behavior.

Spin-orbit coupling effect on electronic, optical, and thermoelectric properties of Janus GaSSe.

In this paper, we investigate the electronic, optical, and thermoelectric properties of GaSSe monolayer by using density functional theory. analysis of the phonon spectrum and molecular dynamics simulations, GaSSe is confirmed to be stable at room temperature. Our calculations demonstrate that GaSSe exhibits indirect semiconductor characteristics and the spin-orbit coupling (SOC) effect has slightly reduced its band gap.