Adjustable electronic and optical properties of BlueP/MoS₂ van der Waals heterostructure by external strain: a first-principles study

Abstract

Blue phosphorene (BlueP) has been widely researched recently as a potential material for novel photocatalytic and electronic devices. In this letter, due to its similar in-plane hexagonal lattice structure to MoS2, BlueP/MoS2 van der Waals heterostructures were built in six configurations. The II-stacking configuration was the most stable due to the lowest binding energy obtained from the calculation results. Furthermore, by controlling the external vertical strain, the geometry structures were optimized and the electronic structures of the BlueP/MoS2 heterostructure were modulated. We found that when the interlayer distance was 3.71 Å, the structure was the most optimized. In addition, as the result of charge transfer at the interlayer, a built-in electric field was formed in the BlueP/MoS2 heterostructure, which explained the formation of the type-II band alignment structure. The optical properties results show that the BlueP/MoS2 heterostructure has a wide optical response range and good light absorption ability, which indicated significant potential for BlueP/MoS2 heterostructure use in the next generation of photovoltaic devices and water-splitting materials.

Tunable Electronic Properties of Type-II SiS2/WSe2 Hetero-Bilayers

“…While the electronic states above the Fermi level are contributed by Si ( s orbitals) and S atoms ( p orbitals). These results again confirm the type II band alignment of the AB-2 SiS 2 /WSe 2 hetero-bilayer, which can effectively separate the photogenerated holes and electrons [ 46 , 47 , 48 , 49 ]. Owing to the narrower band gap (0.154 and 0.738 eV obtained by GGA-PBE and HSE06, respectively), the electrons are more susceptible to being excited from VBM to CBM when the SiS 2 /WSe 2 heterostructure is exposed to light [ 50 ].…”

Optoelectronic properties and applications of two-dimensional layered semiconductor van der Waals heterostructures: perspective from theory

“…Moreover, the optical absorption coefficient of MoSSe/graphene vdWHs have been improved through its natural characteristics of dipole and layer numbers [119]. Meanwhile, the vdWHs possess intensive optical absorption compared with that of corresponding monolayers [120,121]. These findings have revealed that the 2D vdWHs are prospective candidates in the application of photodetectors.…”

Structural, Electronic and Optical Properties of Some New Trilayer Van de Waals Heterostructures

“…Many BP/XT 2 (X = Mo, W; T = S, Se, Te) heterostructures with type-II band alignments would be prospective as spin-filter devices [36]. BlueP/MoS 2 has been considered the next generation of photovoltaic devices and water-splitting materials due to its wide optical response range and good light absorption ability [37]. In addition to the theoretical research such as that mentioned above, there have been experimental studies on bilayer vdW heterostructures to explore their practical prospects.…”