First principles studies on electronic and contact properties of Single layer 2H-MoS2/1T'-MX2 heterojunctions

2022 ◽  
Author(s):  
Jiao Yu ◽  
Caijuan Xia ◽  
Zhengyang Hu ◽  
jianping Sun ◽  
Xiaopeng Hao ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Field Effect ◽  
Field Effect Transistors ◽  
Single Layer ◽  
Metal Chalcogenides ◽  
Two Dimensional ◽  
Transition Metal Chalcogenides

With in-plane heterojunction contacts between semiconducting 2H phase (as channel) and the metallic 1T' phase (as electrode), the two-dimensional (2D) transition metal chalcogenides (TMDs) field-effect transistors (FETs) have received much...

scholarly journals Modeling the Ternary Chalcogenide Na2MoSe4 from First-Principles

2020 ◽  
Author(s):  
Etienne Palos ◽  
Armando Reyes-Serrato ◽  
Gabriel Alonso-Nuñez ◽  
J. Guerrero Sánchez
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Inorganic Compounds ◽  
Chemical Properties ◽  
Relativistic Effects ◽  
Equilibrium Structure ◽  
Inorganic Materials ◽  
Metal Chalcogenides ◽  
Energy Storage Devices ◽  
Transition Metal Chalcogenides

In the ongoing pursuit of inorganic compounds suitable for solid-state devices, transition metal chalcogenides have received heightened attention due to their physical and chemical properties. Recently, alkali-ion transition metal chalcogenides have been explored as promising candidates to be applied in optoelectronics, photovoltaics and energy storage devices. In this work, we present a comprehensive theoretical study of sodium molybdenum selenide (Na<sub>2</sub>MoSe<sub>4</sub>). First-principles computations were performed on a set of hypothetical crystal structures to determine the ground state and electronic properties of Na<sub>2</sub>MoSe<sub>4</sub>. We find that the equilibrium structure of Na<sub>2</sub>MoSe<sub>4</sub> is a simple orthorhombic (<i>oP</i>) lattice, with space group Pnma, as evidenced by thermodynamics. Electronic structure computations reveal that three phases are semiconducting, while one (<i>cF</i>) is metallic. Relativistic effects and Coulomb interaction of localized electrons were assessed for the <i>oP</i> phase, and found to have a negligible influence on the band strucutre. Finally, meta-GGA computations were performed to model the band structure of primitive orthorhombic Na<sub>2</sub>MoSe<sub>4</sub> at a predictive level. We employ the Tran-Blaha modified Becke-Johnson potential to demonstrate that <i>oP</i> Na2MoSe4 is a semiconductor with a direct bandgap of 0.53 eV at the <b>Γ</b> point. Our results provide a foundation for future studies concerned with the modeling of inorganic and hybrid organic-inorganic materials chemically analogous to Na<sub>2</sub>MoSe<sub>4</sub>.<br>

Two‐Dimensional Transition Metal Chalcogenides for Alkali Metal Ions Storage

ChemSusChem ◽  
2020 ◽  
Vol 13 (6) ◽  
pp. 1114-1154 ◽  
Author(s):  
Yingxi Zhang ◽  
Liao Zhang ◽  
Tu'an Lv ◽  
Paul K. Chu ◽  
Kaifu Huo
Keyword(s):  
Transition Metal ◽  
Alkali Metal ◽  
Metal Ions ◽  
Alkali Metal Ions ◽  
Metal Chalcogenides ◽  
Two Dimensional ◽  
Transition Metal Chalcogenides

scholarly journals Enhanced carrier transport by transition metal doping in WS2 field effect transistors

Nanoscale ◽  
2020 ◽  
Vol 12 (33) ◽  
pp. 17253-17264 ◽  
Author(s):  
Maomao Liu ◽  
Sichen Wei ◽  
Simran Shahi ◽  
Hemendra Nath Jaiswal ◽  
Paolo Paletti ◽  
...  
Keyword(s):  
Transition Metal ◽  
Field Effect ◽  
Carrier Transport ◽  
Field Effect Transistors ◽  
Contact Condition ◽  
Transition Metal Doping ◽  
Two Dimensional ◽  
Metal Doping

Both generalized atomic doping and localized contact decoration using transition metal, Cu, can significantly improve the contact condition and enhance the carrier transport of two-dimensional semiconductors.

Modeling the Ternary Chalcogenide Na2MoSe4 from First-Principles

2020 ◽  
Author(s):  
Etienne Palos ◽  
Armando Reyes-Serrato ◽  
Gabriel Alonso-Nuñez ◽  
J. Guerrero Sánchez
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Inorganic Compounds ◽  
Chemical Properties ◽  
Relativistic Effects ◽  
Equilibrium Structure ◽  
Inorganic Materials ◽  
Metal Chalcogenides ◽  
Energy Storage Devices ◽  
Transition Metal Chalcogenides

In the ongoing pursuit of inorganic compounds suitable for solid-state devices, transition metal chalcogenides have received heightened attention due to their physical and chemical properties. Recently, alkali-ion transition metal chalcogenides have been explored as promising candidates to be applied in optoelectronics, photovoltaics and energy storage devices. In this work, we present a comprehensive theoretical study of sodium molybdenum selenide (Na<sub>2</sub>MoSe<sub>4</sub>). First-principles computations were performed on a set of hypothetical crystal structures to determine the ground state and electronic properties of Na<sub>2</sub>MoSe<sub>4</sub>. We find that the equilibrium structure of Na<sub>2</sub>MoSe<sub>4</sub> is a simple orthorhombic (<i>oP</i>) lattice, with space group Pnma, as evidenced by thermodynamics. Electronic structure computations reveal that three phases are semiconducting, while one (<i>cF</i>) is metallic. Relativistic effects and Coulomb interaction of localized electrons were assessed for the <i>oP</i> phase, and found to have a negligible influence on the band strucutre. Finally, meta-GGA computations were performed to model the band structure of primitive orthorhombic Na<sub>2</sub>MoSe<sub>4</sub> at a predictive level. We employ the Tran-Blaha modified Becke-Johnson potential to demonstrate that <i>oP</i> Na2MoSe4 is a semiconductor with a direct bandgap of 0.53 eV at the <b>Γ</b> point. Our results provide a foundation for future studies concerned with the modeling of inorganic and hybrid organic-inorganic materials chemically analogous to Na<sub>2</sub>MoSe<sub>4</sub>.<br>

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