Optoelectronic and solar cell applications of Janus monolayers and their van der Waals heterostructures

Abstract

Janus monolayers and their van der Waals heterostuctures are investigated by hybrid density functional theory calculations.

Tunable electronic and magnetic properties of monolayer and bilayer Janus Cr2Cl3I3: a first-principles study

“…41,43,46 A deep understanding of the intrinsic physical mechanism of Janus chromium trihalides and practical methods to control their spin states are highly required. 48,49 Moreover, strain 33,50 and stacking order 19,33,[48][49][50][51][52] are widely used methods to modulate the tunneling magneto-resistances, 29,53 magneto-optical effects, 54 light scattering 31 and topological properties of materials. 15,55,56 In this article, using first-principles methods with vdW interaction corrections, [57][58][59] we investigate the geometric, magnetic, and electronic properties and stability of ML Janus Cr 2 Cl 3 I 3 using hybrid functional-HSE06.…”

High‐Throughput Computational Characterization of 2D Compositionally Complex Transition‐Metal Chalcogenide Alloys

“…[ 32 ] In photovoltaics, the efficiency of a device is linked to effective carrier masses, which relate to the charger extraction and recombination dynamics and control the open‐circuit voltage. [ 33 ] The carrier mobility, as one of the key properties of photovoltaics, depends on both the momentum relaxation time and effective mass, where the momentum relaxation time is inversely linked to the effective mass in lattice scattering. [ 34 ] It is shown that a large effective mass results in a decreased charge carrier mobility, which therefore lowers the efficiency of light conversion in photovoltaics.…”

Electronic structure, optoelectronic properties and enhanced photocatalytic response of GaN–GeC van der Waals heterostructures: a first principles study

“…So far, many vertical stacked vdW heterostructures have been theoretically predicted, even though experiments, and used to manufacture nanodevices with desired characteristics and unique functions. [28][29][30][31][32][33] Most recently, GeC-MSSe (M ¼ Mo, W), g-GaN-transition metal dichalcogenides, 34 blueP-SiC-BSe heterostructures, 35 Janus-Janus heterostructures, 36 TMDCs-TMDCs heterostructures, 37 SiC-TMDCs heterostructures 38 and SnSe 2 -MoS 2 (ref. 39) heterostructures have been predicted theoretically and fabricated experimentally.…”