Recent progress in predicting structural and electronic properties of organic solids with the van der Waals density functional

2015 ◽  
Vol 204 ◽  
pp. 159-167 ◽  
Author(s):  
Susumu Yanagisawa ◽  
Koji Okuma ◽  
Takeshi Inaoka ◽  
Ikutaro Hamada
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Recent Progress ◽  
Van Der Waals ◽  
Organic Solids ◽  
Structural And Electronic Properties

scholarly journals Tunable spin-polarized band gap in Si2/NiI2 vdW heterostructure

RSC Advances ◽  
2020 ◽  
Vol 10 (15) ◽  
pp. 8927-8935 ◽  
Author(s):  
Douglas Duarte de Vargas ◽  
Rogério José Baierle
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Band Gap ◽  
Electronic Properties ◽  
Density Functional ◽  
Van Der Waals ◽  
Functional Theory ◽  
Spin Polarized ◽  
Structural And Electronic Properties ◽  
Vdw Heterostructure

Using density functional theory (DFT) calculations we investigate the structural and electronic properties of a heterogeneous van der Waals (vdW) structure consisting of silicene and NiI2 single layers.

scholarly journals Structural and Electronic Properties of Heterostructures Composed of Antimonene and Monolayer MoS2

Nanomaterials ◽  
2020 ◽  
Vol 10 (12) ◽  
pp. 2358
Author(s):  
Congcong Zhou ◽  
Xiaodan Li ◽  
Taotao Hu
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Density Functional ◽  
Van Der Waals ◽  
Broad Band ◽  
Photogenerated Electron ◽  
Band Alignment ◽  
Monolayer Mos2 ◽  
Photoelectric Properties ◽  
Structural And Electronic Properties

Antimonene is found to be a promising material for two-dimensional optoelectronic equipment due to its broad band gap and high carrier mobility. The van der Waals heterostructure, as a unique structural unit for the study of photoelectric properties, has attracted great attention. By using ab initio density functional theory with van der Waals corrections, we theoretically investigated the structural and electronic properties of the heterostructures composed of antimonene and monolayer MoS2. Our results revealed that the Sb/MoS2 hetero-bilayer is an indirect semiconductor with type-II band alignment, which implies the spatial separation of photogenerated electron–hole pairs. Due to the weak van der Waals interlayer interactions between the adjacent sheets of the hetero-bilayer systems, the band structures of isolated antimonene and monolayer MoS2 are preserved. In addition, a tunable band gap in Sb/MoS2 hetero-bilayer can be realized by applying in-plane biaxial compressing/stretching. When antimonene and monolayer MoS2 are stacked into superlattices, the indirect semiconductors turn into direct semiconductors with the decreased band gaps. Our results show that the antimonene-based hybrid structures are good candidate structures for photovoltaic devices.

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