Modulating the atomic and electronic structures through alloying and heterostructure of single-layer MoS₂

Abstract

Charge density of the VBM (green) and CBM (blue) for armchair MoS2–WS2 heterostructures, indicating the spontaneous separation of photo-generated electrons and holes, which could strongly enhance the photocatalytic activity due to suppression of the electron–hole recombination.

First-Principles Study on the Stabilities, Electronic and Optical Properties of GexSn1-xSe Alloys

“…The symmetrical feature of the curve is consistent with the systems of Mo 1-x T x S 2 (T=W, Cr, and V) [17] and SnSe 2(1−x) S 2x [29]. The calculated critical temperature is 580 K, which is an effortlessly realizable temperature in the laboratory, indicating that this kind of alloys can be favorably prepared.…”

“…Versatile and complementary properties of these 2D materials can meet a large variety of requirements for potential application. A typical example is MoS 2 [15,16,17] that has attracted tremendous attention among the TMDs materials. While it has a large intrinsic band gap of 1.8 eV [18], the reported mobilities are only in the range of 0.5–3 cm 2 V −1 s −1 , which are too low for practical application in electronic devices [4].…”

Heterostructures of transition metal dichalcogenides

“…3 show that the CBM at the K point is due to the Mo d 3z 2 −r 2 states, while the VBM at the point is due to the W d 3z 2 −r 2 states. This kind of localization of the VBM and CBM in different regions of the heterostructure spatially separates electron-hole pairs (type-II band alignment), which is useful for light detection and harvesting, because no additional material is needed for this purpose [22,38]. TMDC bilayers do not possess this property, so that an external electric field is required to achieve a type-II band alignment [39].…”

Characterization and mechanism of MoS2/CdS composite photocatalyst used for hydrogen production from water splitting under visible light

“…For heterojunctions, when the band positions of the material were appropriate, electron transfer could be realized [34]. As showed in schemed 1, on the interface where heterojunction formed, the photo-induced electrons produced in CdS conduction band transferred to MoS 2 conduction band [35,36]. The electron transfer process from CdS to MoS 2 realized the separation of electron-hole pairs and prevented the recombination.…”