Hydrogen-induced tunable electronic and optical properties of a two-dimensional penta-Pt₂N₄ monolayer

Abstract

Most of the known two-dimensional materials lack a suitable wide-bandgap, and hydrogenation can be effectively utilized to tune the bandgap of some 2D materials.

Stability, electronic and magnetic properties of the penta-CoAsSe monolayer: a first-principles and Monte Carlo study

“…This value is higher than some typical 2D materials such as Penta-Pt 2 N 4 , Penta-PtP 2 H 2 , Penta-MS 2 (M = Mn, Ni, Cu/Ag and Zn/Cd) and Penta-MX 2 (M = Ni, Pd and Pt, X = P and As). 23–26 This large energy indicates strong interactions between atoms in the CoAsSe monolayer.…”

An Atomistic Insight into Moiré Reconstruction in Twisted Bilayer Graphene beyond the Magic Angle

“…The real space lattices of TBG systems were constructed using the ATOMISTIX TOOLKIT (QuantumATK) package . All the first-principles simulations were conducted with generalized gradient approximation (GGA) assimilated in the Quantum Espresso open source package. , The Perdew–Burke–Ernzerhof (PBE) form and GGA have been used as the exchange-correlation functional . Ion-electron interactions for carbon atoms in TBGs have been described by ultrasoft pseudopotentials .…”

Large Negative Poisson’s Ratio and Anisotropic Mechanics in New Penta-PBN Monolayer

“…In recent years, a new class of two-dimensional (2D) Cairo-pentagonal lattice monolayers and their one-dimensional (1D) nanoribbon are drawing considerable attention due to their extraordinary chemical and physical properties , identified by both experiments − and theories. − Unlike ultra-thin planar hexagonal graphene, the low-symmetric, trilayered, and buckled geometry of penta monolayers allow them more degrees of freedom to possess novel mechanical, piezoelectric, electronic, thermal, and optical properties. − In addition, the inheritance of the robust band topology and visible light-harvesting direct-band gap semiconducting to metallic electronic behavior of penta monolayers make them highly desirable in cutting-edge technological devices such as optomechanical sensors, lithium-ion batteries, and solar cells. ,, …”

“… 7 − 13 Unlike ultra-thin planar hexagonal graphene, 14 the low-symmetric, trilayered, and buckled geometry of penta monolayers allow them more degrees of freedom to possess novel mechanical, piezoelectric, electronic, thermal, and optical properties. 3 − 13 In addition, the inheritance of the robust band topology and visible light-harvesting direct-band gap semiconducting to metallic electronic behavior of penta monolayers make them highly desirable in cutting-edge technological devices such as optomechanical sensors, lithium-ion batteries, and solar cells. 11 , 15 , 16 …”