The unique photoelectronic properties of the two-dimensional Janus MoSSe/WSSe superlattice: a first-principles study

Abstract

Designing photocatalysis with suitable band alignment and considerable carrier mobility is extremely important. Here, by means of first-principles calculation, we systematically investigated the structural, photoelectronic, and carrier mobility behavior of...

Self-doped p–n junctions with high carrier concentration in 2D GaN/MoSSe heterostructures: a first-principles study

“…The corresponding Ga–N bond length is about 1.99 Å, while the Mo–S and Mo–Se bond lengths are about 2.41 Å and 2.53 Å, consistent with previous PBE results of 2.41 Å and 2.52 Å. 48…”

“…The corresponding Ga-N bond length is about 1.99 Å, while the Mo-S and Mo-Se bond lengths are about 2.41 Å and 2.53 Å, consistent with previous PBE results of 2.41 Å and 2.52 Å. 48 The GaN monolayer is a wide direct band gap semiconductor with a band gap of 3.17 eV, consistent with a previous PBE result of 3.21 eV. 49 The CBM and VBM are at the G point as shown in Fig.…”

“…The CBM and VBM appear at the K point, consistent with previous work. 48 Unlike planar graphitic GaN without polarization, buckled GaN shows a strong polarization with the direction pointing from the N to the Ga side as shown in Fig. 1(a).…”

Ultraflexible two-dimensional Janus heterostructure superlattice: a novel intrinsic wrinkled structure

“…These heterostructure superlattices have excited critical consideration because of the novel quantum phenomena, such as mini-Dirac points, 31 Mott insulator states, 32 minimized lattice thermal conductivity, 33 and moiré exciton bands. 34 In particular, the band structure of the Janus MoSSe/WSSe superlattice can be changed from type-I to type-II by intrinsic structural parameters and used as a photocatalyst for water splitting, 35 which can also be effectively tuned by external strain and electric field. 36 The Janus MoSSe/ WSSe superlattice nanoribbon can even be transformed as half-metal and magnetic material using decent ribbon width, 37 while the influence of superlattice configuration on the mechanical behaviors of the 2D in-plane heterostructure is rarely reported.…”