Abstract:Van der Waals heterostructures have recently garnered interest for application in high-performance photovoltaic materials. Consequently, understanding the basic electronic characteristics of these heterostructures is important for their utilisation in optoelectronic devices. The electronic structures and bond relaxation of two-dimensional (2D) Sb/transition metal disulfides (TMDs, MoSe 2 , and MoTe 2 ) van der Waals heterostructures were systematically studied using the bond-charge (BC) correlation and hybrid … Show more
“…3, that MoTe 2 monolayer is a semiconductor with a band gap of 1.14 eV, which is also consistent with the experiment results [22,23]. When graphene and MoTe 2 monolayer are vertically stacked up as a heterostructure, the equilibrium interlayer distance is 3.53 Å, which is comparable to the value of the Sb-MoTe 2 heterostructure (about 3.94 Å) [55]. It could also be seen from Fig.…”
Section: Resultssupporting
confidence: 89%
“…2 that the geometry structures of the MoTe 2 layer and graphene layer in the graphene-MoTe 2 heterostructure almost remain the same as the original structures of MoTe 2 monolayer and graphene, which indicates the interaction between these two layers is weak. The binding energy of equilibrium structures −0.85 eV is lower than that of the Sb-MoTe 2 heterostructure (about −0.37 eV) [55], so the heterostructure is energetically stable. Both the equilibrium distance between two layers and binding energy are comparable to those of typical vdW graphene-based heterostructures, such as graphene-hydrogenated phosphorus carbide [56], graphene-AsSb [29], graphene-SMoSe and graphene-SeMoS [30], and graphene-phosphorene [57], indicating that the interaction between MoTe 2 and graphene is weak vdW type.…”
Two-dimensional (2D) transition metal dichalcogenides with intrinsically passivated surfaces are promising candidates for ultrathin optoelectronic devices that their performance is strongly affected by the contact with the metallic electrodes. Herein, first-principle calculations are used to construct and investigate the electronic and interfacial properties of 2D MoTe2 in contact with a graphene electrode by taking full advantage of them. The obtained results reveal that the electronic properties of graphene and MoTe2 layers are well preserved in heterostructures due to the weak van der Waals interlayer interaction, and the Fermi level moves toward the conduction band minimum of MoTe2 layer thus forming an n type Schottky contact at the interface. More interestingly, the Schottky barrier height and contact types in the graphene-MoTe2 heterostructure can be effectively tuned by biaxial strain and external electric field, which can transform the heterostructure from an n type Schottky contact to a p type one or to Ohmic contact. This work provides a deeper insight look for tuning the contact types and effective strategies to design high performance MoTe2-based Schottky electronic nanodevices.
“…3, that MoTe 2 monolayer is a semiconductor with a band gap of 1.14 eV, which is also consistent with the experiment results [22,23]. When graphene and MoTe 2 monolayer are vertically stacked up as a heterostructure, the equilibrium interlayer distance is 3.53 Å, which is comparable to the value of the Sb-MoTe 2 heterostructure (about 3.94 Å) [55]. It could also be seen from Fig.…”
Section: Resultssupporting
confidence: 89%
“…2 that the geometry structures of the MoTe 2 layer and graphene layer in the graphene-MoTe 2 heterostructure almost remain the same as the original structures of MoTe 2 monolayer and graphene, which indicates the interaction between these two layers is weak. The binding energy of equilibrium structures −0.85 eV is lower than that of the Sb-MoTe 2 heterostructure (about −0.37 eV) [55], so the heterostructure is energetically stable. Both the equilibrium distance between two layers and binding energy are comparable to those of typical vdW graphene-based heterostructures, such as graphene-hydrogenated phosphorus carbide [56], graphene-AsSb [29], graphene-SMoSe and graphene-SeMoS [30], and graphene-phosphorene [57], indicating that the interaction between MoTe 2 and graphene is weak vdW type.…”
Two-dimensional (2D) transition metal dichalcogenides with intrinsically passivated surfaces are promising candidates for ultrathin optoelectronic devices that their performance is strongly affected by the contact with the metallic electrodes. Herein, first-principle calculations are used to construct and investigate the electronic and interfacial properties of 2D MoTe2 in contact with a graphene electrode by taking full advantage of them. The obtained results reveal that the electronic properties of graphene and MoTe2 layers are well preserved in heterostructures due to the weak van der Waals interlayer interaction, and the Fermi level moves toward the conduction band minimum of MoTe2 layer thus forming an n type Schottky contact at the interface. More interestingly, the Schottky barrier height and contact types in the graphene-MoTe2 heterostructure can be effectively tuned by biaxial strain and external electric field, which can transform the heterostructure from an n type Schottky contact to a p type one or to Ohmic contact. This work provides a deeper insight look for tuning the contact types and effective strategies to design high performance MoTe2-based Schottky electronic nanodevices.
“…The atomic bond relaxation is expressed based on the BC model, as follows. [ 25 ] then…”
Section: Resultsmentioning
confidence: 99%
“…[ 23 ] Moreover, the electronic properties of vertical T‐type heterostructures are related to interface bond formation. [ 24,25 ] Understanding the fundamental nature of the interface bond formation and its consequences for the electronic binding energy, as well as determination of the relevant energetics, presents a great challenge. A method for purifying the surface and interface information about atomic bond and electronic is highly desired.…”
Binding energy and bond charge models and the topological concept to obtain the nonbonding, bonding, and antibonding states of the T‐type WTe2/MoS2 heterostructure are combined. It is found that the electronic probability and electronic dispersion in the valence band of the WTe2/MoS2 heterostructure can be precisely determined based on electronic entropy. The energy‐band projection method and electronic entropy are remarkable approaches for analyzing the electronic properties of various structures based on density functional theory calculations. Hence, a new method is provided to describe the electronic properties of T‐type heterostructures, and the electron and bonding state probabilities are calculated.
“…In particular, we evaluated the charge density distribution of the G-C and A-T base pairs in the double-stranded DNA molecules. In this study, we used the bond-order-length-strength (BOLS) notion [ 22 ] and the bond-charge (BC) model [ 23 ] to obtain the quantitative relationship between charge density and bond energy, thereby providing theoretical calculations for the study of local bond strain, atomic cohesion energy, and the bond energy density of DNA molecules. Fig.…”
Deoxyribonucleic acid (DNA) is an important molecule that has been extensively researched, mainly due to its structure and function. Herein, we investigated the electronic behavior of the DNA molecule containing 1008 atoms using density functional theory. The bond-charge (BC) model shows the relationship between charge density and atomic strain. Besides, the model mentioned above is combined with the bond-order-length-strength (BOLS) notion to calculate the atomic cohesive energy, the bond energy, and the local bond strain of the DNA chain. Using the BOLS-BC model, we were able to obtain information on the bonding features of the DNA chain and better comprehend the associated properties of electrons in biological systems. Consequently, this report functions as a theoretical reference for the precise regulation of the electrons and the bonding states of biological systems.
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