Non-covalent functionalization of WS2 monolayer with small fullerenes: tuning electronic properties and photoactivity

2016 ◽  
Vol 45 (34) ◽  
pp. 13383-13391 ◽  
Author(s):  
Cai-Yun Luo ◽  
Wei-Qing Huang ◽  
Wangyu Hu ◽  
P. Peng ◽  
Gui-Fang Huang
Keyword(s):  
Transition Metal ◽  
Solar Energy ◽  
Band Gap ◽  
Electronic Properties ◽  
Transition Metal Dichalcogenide ◽  
Covalent Functionalization ◽  
Strong Light ◽  
Energy Applications ◽  
Visible Band ◽  
Ws2 Monolayer

Atomically thin 2-D transition metal dichalcogenide (TMDCs) heterostructures have attracted growing interest due to their massive potential in solar energy applications due to their visible band gap and very strong light–matter interactions.

scholarly journals Tunable Electronic Properties of Lateral Monolayer Transition Metal Dichalcogenide Superlattice Nanoribbons

Nanomaterials ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 534
Author(s):  
Jinhua Wang ◽  
Gyaneshwar P. Srivastava
Keyword(s):  
Transition Metal ◽  
Band Gap ◽  
Electronic Properties ◽  
Density Functional ◽  
Valence Band Maximum ◽  
Impurity Level ◽  
Asymmetric Structure ◽  
Transition Metal Dichalcogenide ◽  
Structural And Electronic Properties ◽  
Gap States

The structural stability and structural and electronic properties of lateral monolayer transition metal chalcogenide superlattice zigzag and armchair nanoribbons have been studied by employing a first-principles method based on the density functional theory. The main focus is to study the effects of varying the width and periodicity of nanoribbon, varying cationic and anionic elements of superlattice parent compounds, biaxial strain, and nanoribbon edge passivation with different elements. The band gap opens up when the (MoS2)3/(WS2)3 and (MoS2)3/(MoTe2)3 armchair nanoribbons are passivated by H, S and O atoms. The H and O co-passivated (MoS2)3/(WS2)3 armchair nanoribbon exhibits higher energy band gap. The band gap with the edge S vacancy connecting to the W atom is much smaller than the S vacancy connecting to the Mo atom. Small band gaps are obtained for both edge and inside Mo vacancies. There is a clear difference in the band gap states between inside and edge Mo vacancies for symmetric nanoribbon structure, while there is only a slight difference for asymmetric structure. The electronic orbitals of atoms around Mo vacancy play an important role in determining the valence band maximum, conduction band minimum, and impurity level in the band gap.

scholarly journals Tuning Bandgaps of Mixed Halide and Oxide Perovskites CsSnX3 (X=Cl, I), and SrBO3 (B=Rh, Ti)

2021 ◽  
Vol 11 (15) ◽  
pp. 6862
Author(s):  
Hongzhe Wen ◽  
Xuan Luo
Keyword(s):  
Solar Energy ◽  
Electronic Properties ◽  
Density Functional ◽  
Photovoltaic Cell ◽  
Photovoltaic Properties ◽  
Functional Theory ◽  
New Approach ◽  
Energy Applications ◽  
Valence Bands ◽  
The Ideal

Perovskites have recently attracted interest in the field of solar energy due to their excellent photovoltaic properties. We herein present a new approach to the composition of lead free perovskites via mixing of halide and oxide perovskites that share the cubic ABX3 structure. Using first-principles calculations through Density Functional Theory, we systematically investigated the atomic and electronic structures of mixed perovskite compounds composed of four cubic ABX3 perovskites. Our result shows that the B and X atoms play important roles in their band structure. On the other hand, their valence bands contributed by O-2p, Rh-4p, and Ti-3p orbitals, and their electronic properties were determined by Rh-O and Ti-O bonds. With new understandings of the electronic properties of cubic halide or oxide perovskites, we lastly combined the cubic perovskites in various configurations to improve stability and tune the bandgap to values desirable for photovoltaic cell applications. Our investigations suggest that the mixed perovskite compound Cs2Sn2Cl3I3Sr2TiRhO6 produced a bandgap of 1.2 eV, which falls into the ideal range of 1.0 to 1.7 eV, indicating high photo-conversion efficiency and showing promise towards solar energy applications.

Structural and electronic properties of defective 2D transition metal dichalcogenide heterostructures

2020 ◽  
Vol 41 (22) ◽  
pp. 1946-1955
Author(s):  
Adriana Pecoraro ◽  
Eduardo Schiavo ◽  
Pasqualino Maddalena ◽  
Ana B. Muñoz‐García ◽  
Michele Pavone
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
Transition Metal Dichalcogenide ◽  
Structural And Electronic Properties

Band gap modulation of transition-metal dichalcogenide MX 2 nanosheets by in-plane strain

2016 ◽  
Vol 84 ◽  
pp. 216-222 ◽  
Author(s):  
Xiangying Su ◽  
Weiwei Ju ◽  
Ruizhi Zhang ◽  
Chongfeng Guo ◽  
Yongliang Yong ◽  
...  
Keyword(s):  
Transition Metal ◽  
Band Gap ◽  
Plane Strain ◽  
Transition Metal Dichalcogenide ◽  
Band Gap Modulation

scholarly journals Controllable Synthesis of Band-Gap-Tunable and Monolayer Transition-Metal Dichalcogenide Alloys

2014 ◽  
Vol 2 ◽  
Author(s):  
Sheng-Han Su ◽  
Wei-Ting Hsu ◽  
Chang-Lung Hsu ◽  
Chang-Hsiao Chen ◽  
Ming-Hui Chiu ◽  
...  
Keyword(s):  
Transition Metal ◽  
Band Gap ◽  
Transition Metal Dichalcogenide ◽  
Controllable Synthesis

Electronic structure and spin-orbit coupling in ternary transition metal chalcogenides Cu2TlX 2 (X=Se, Te)

2021 ◽  
Author(s):  
Na Qin ◽  
Xian Du ◽  
Yangyang Lv ◽  
Lu Kang ◽  
Zhongxu Yin ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Ab Initio ◽  
Band Gap ◽  
Electronic Properties ◽  
Orbit Coupling ◽  
Metal Chalcogenides ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Transition Metal Chalcogenides

Abstract Ternary transition metal chalcogenides provide a rich platform to search and study intriguing electronic properties. Using Angle-Resolved Photoemission Spectroscopy and ab initio calculation, we investigate the electronic structure of Cu2TlX 2 (X = Se, Te), ternary transition metal chalcogenides with quasi-two-dimensional crystal structure. The band dispersions near the Fermi level are mainly contributed by the Te/Se p orbitals. According to our ab-initio calculation, the electronic structure changes from a semiconductor with indirect band gap in Cu2TlSe2 to a semimetal in Cu2TlTe2, suggesting a band-gap tunability with the composition of Se and Te. By comparing ARPES experimental data with the calculated results, we identify strong modulation of the band structure by spin-orbit coupling in the compounds. Our results provide a ternary platform to study and engineer the electronic properties of transition metal chalcogenides related to large spin-orbit coupling.

Sign in / Sign up

Export Citation Format

Share Document