Determining the Electronic Structure and Thermoelectric Properties of MoS 2 /MoSe 2 Type‐I Heterojunction by DFT and the Landauer Approach
Abstract
Abstract The electronic structure and thermoelectric properties of MoX 2 (X = S, Se) Van der Waals heterojunctions are reported, with the intention of motivating the design of electronic devices using such materials. Calculations indicate the proposed heterojunctions are thermodynamically stable and present a band gap reduction from 1.8 eV to 0.8 eV. The latter effect is highly related to interactions between metallic d‐character orbitals and chalcogen p‐character orbitals. The theoretical approach allows to predict a transition from semiconducting to semi‐metallic behavior. The band alignment indicates a type‐I heterojunction and band offsets of 0.2 eV. Transport properties show clear n‐type nature and a high Seebeck coefficient at 300 K, along with conductivity values (σ/τ) in the order of 10 20 . Lastly, using the Landauer approach and ballistic transport, the proposed heterojunctions can be modeled as a channel material for a typical one‐gate transistor configuration predicting subthreshold values of ≈60 mV dec −1 and field–effect mobilities of ≈160 cm −2 V −1 s −1 .
- Authors:
-
[1];
[2];
[4]
- Institute of Nanotechnology (INT) Karlsruhe Institute of Technology (KIT) Hermann‐von‐Helmholtz‐Platz 1 76344 Eggenstein‐Leopoldshafen Germany, Institute for Applied Materials – Materials Science and Engineering (IAM‐WK) Karlsruhe Institute of Technology (KIT) Engelbert‐Arnold‐Str. 4 D‐76131 Karlsruhe Germany
- Consejo Nacional de Ciencia y Tecnología‐Departamento de Física y Matemáticas Instituto de Ingeniería y Tecnología Universidad Autónoma de Ciudad Juárez Avenida del Charro #450, Ciudad Juárez Chihuahua 32310 Mexico
- Center for Integrated Nanotechnologies Sandia National Laboratories 1101 Eubank Bldg. SE Albuquerque NM 87110 USA
- Departamento de Física y Matemáticas Instituto de Ingeniería y Tecnología Universidad Autónoma de Ciudad Juárez Avenida del Charro #450 N Ciudad Juárez Chihuahua 32310 Mexico
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1960861
- Alternate Identifier(s):
- OSTI ID: 1960864
- Resource Type:
- Published Article
- Journal Name:
- Advanced Materials Interfaces
- Additional Journal Information:
- Journal Name: Advanced Materials Interfaces Journal Volume: 10 Journal Issue: 11; Journal ID: ISSN 2196-7350
- Publisher:
- Wiley Blackwell (John Wiley & Sons)
- Country of Publication:
- Germany
- Language:
- English
Citation Formats
López‐Galán, Oscar A., Perez, Israel, Nogan, John, and Ramos, Manuel. Determining the Electronic Structure and Thermoelectric Properties of MoS 2 /MoSe 2 Type‐I Heterojunction by DFT and the Landauer Approach. Germany: N. p., 2023.
Web. doi:10.1002/admi.202202339.
López‐Galán, Oscar A., Perez, Israel, Nogan, John, & Ramos, Manuel. Determining the Electronic Structure and Thermoelectric Properties of MoS 2 /MoSe 2 Type‐I Heterojunction by DFT and the Landauer Approach. Germany. https://doi.org/10.1002/admi.202202339
López‐Galán, Oscar A., Perez, Israel, Nogan, John, and Ramos, Manuel. Thu .
"Determining the Electronic Structure and Thermoelectric Properties of MoS 2 /MoSe 2 Type‐I Heterojunction by DFT and the Landauer Approach". Germany. https://doi.org/10.1002/admi.202202339.
@article{osti_1960861,
title = {Determining the Electronic Structure and Thermoelectric Properties of MoS 2 /MoSe 2 Type‐I Heterojunction by DFT and the Landauer Approach},
author = {López‐Galán, Oscar A. and Perez, Israel and Nogan, John and Ramos, Manuel},
abstractNote = {Abstract The electronic structure and thermoelectric properties of MoX 2 (X = S, Se) Van der Waals heterojunctions are reported, with the intention of motivating the design of electronic devices using such materials. Calculations indicate the proposed heterojunctions are thermodynamically stable and present a band gap reduction from 1.8 eV to 0.8 eV. The latter effect is highly related to interactions between metallic d‐character orbitals and chalcogen p‐character orbitals. The theoretical approach allows to predict a transition from semiconducting to semi‐metallic behavior. The band alignment indicates a type‐I heterojunction and band offsets of 0.2 eV. Transport properties show clear n‐type nature and a high Seebeck coefficient at 300 K, along with conductivity values (σ/τ) in the order of 10 20 . Lastly, using the Landauer approach and ballistic transport, the proposed heterojunctions can be modeled as a channel material for a typical one‐gate transistor configuration predicting subthreshold values of ≈60 mV dec −1 and field–effect mobilities of ≈160 cm −2 V −1 s −1 .},
doi = {10.1002/admi.202202339},
journal = {Advanced Materials Interfaces},
number = 11,
volume = 10,
place = {Germany},
year = {Thu Mar 09 00:00:00 EST 2023},
month = {Thu Mar 09 00:00:00 EST 2023}
}
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