Piezoelectric GaGeX (X = N, P, and As) semiconductors with Raman activity and high carrier mobility for multifunctional applications: a first-principles simulation.

In the present work, we propose GaGeX (X = N, P, As) monolayers and explore their structural, vibrational, piezoelectric, electronic, and transport characteristics for multifunctional applications based on first-principles simulations. Our analyses of cohesive energy, phonon dispersion spectra, and molecular dynamics simulations indicate that the three proposed structures have good energetic, dynamic, and thermodynamic stabilities. The GaGeX are found as piezoelectric materials with high piezoelectric coefficient of -1.

Monolayers SnTeX (X = P, As) as promising materials for photocatalytic water splitting and flexible devices: a DFT study.

First principles calculation was performed to study the SnTeX (X = P, As) monolayers. Structural investigation confirms the stability of the two monolayers with Young's modulus in the range of 30.34-33.

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.

First-principles study on the structural properties of 2D MXene SnSiGeN and its electronic properties under the effects of strain and an external electric field.

The MXene SnSiGeN monolayer as a new member of the MoSiN family was proposed for the first time, and its structural and electronic properties were explored by applying first-principles calculations with both PBE and hybrid HSE06 approaches. The layered hexagonal honeycomb structure of SnSiGeN was determined to be stable under dynamical effects or at room temperature of 300 K, with a rather high cohesive energy of 7.0 eV.

Computational insights into structural, electronic, and optical properties of Janus GeSO monolayer.

Although O is an element of chalcogen group, the study of two-dimensional (2D) O-based Janus dichalcogenides/monochalcogenides, especially their 1T-phase, has not been given sufficient attention. In this work, we systematically investigate the structural, electronic, and optical properties of 1T Janus GeSO monolayer by using the density functional theory. the analysis of phonon spectrum and evaluation of elastic constants, the GeSO monolayer is confirmed to be dynamically and mechanically stable.

Structural, elastic, and electronic properties of chemically functionalized boron phosphide monolayer.

Surface functionalization is one of the useful techniques for modulating the mechanical and electronic properties of two-dimensional systems. In the present study, we investigate the structural, elastic, and electronic properties of hexagonal boron phosphide monolayer functionalized by Br and Cl atoms using first-principles predictions. Once surface-functionalized with Br/Cl atoms, the planar structure of BP monolayer is transformed to the low-buckled lattice with the bucking constant of about 0.