Determining the Electronic Structure and Thermoelectric Properties of MoS2/MoSe2 Type‐I Heterojunction by DFT and the Landauer Approach
Abstract The electronic structure and thermoelectric properties of MoX2 (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...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Wiley-VCH
2023-04-01
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| Series: | Advanced Materials Interfaces |
| Subjects: | |
| Online Access: | https://doi.org/10.1002/admi.202202339 |
| _version_ | 1797772366743339008 |
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| author | Oscar A. López‐Galán Israel Perez John Nogan Manuel Ramos |
| author_facet | Oscar A. López‐Galán Israel Perez John Nogan Manuel Ramos |
| author_sort | Oscar A. López‐Galán |
| collection | DOAJ |
| description | Abstract The electronic structure and thermoelectric properties of MoX2 (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 1020. 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. |
| first_indexed | 2024-03-12T21:50:51Z |
| format | Article |
| id | doaj.art-1bc4c3e0f66f4c768fa9a596d17d156e |
| institution | Directory Open Access Journal |
| issn | 2196-7350 |
| language | English |
| last_indexed | 2024-03-12T21:50:51Z |
| publishDate | 2023-04-01 |
| publisher | Wiley-VCH |
| record_format | Article |
| series | Advanced Materials Interfaces |
| spelling | doaj.art-1bc4c3e0f66f4c768fa9a596d17d156e2023-07-26T01:40:38ZengWiley-VCHAdvanced Materials Interfaces2196-73502023-04-011011n/an/a10.1002/admi.202202339Determining the Electronic Structure and Thermoelectric Properties of MoS2/MoSe2 Type‐I Heterojunction by DFT and the Landauer ApproachOscar A. López‐Galán0Israel Perez1John Nogan2Manuel Ramos3Institute of Nanotechnology (INT) Karlsruhe Institute of Technology (KIT) Hermann‐von‐Helmholtz‐Platz 1 76344 Eggenstein‐Leopoldshafen GermanyConsejo 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 MexicoCenter for Integrated Nanotechnologies Sandia National Laboratories 1101 Eubank Bldg. SE Albuquerque NM 87110 USADepartamento de Física y Matemáticas Instituto de Ingeniería y Tecnología Universidad Autónoma de Ciudad Juárez Avenida del Charro #450 N Ciudad Juárez Chihuahua 32310 MexicoAbstract The electronic structure and thermoelectric properties of MoX2 (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 1020. 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.https://doi.org/10.1002/admi.202202339band gapdensity functional theoryheterojunctionssemiconductors |
| spellingShingle | Oscar A. López‐Galán Israel Perez John Nogan Manuel Ramos Determining the Electronic Structure and Thermoelectric Properties of MoS2/MoSe2 Type‐I Heterojunction by DFT and the Landauer Approach Advanced Materials Interfaces band gap density functional theory heterojunctions semiconductors |
| title | Determining the Electronic Structure and Thermoelectric Properties of MoS2/MoSe2 Type‐I Heterojunction by DFT and the Landauer Approach |
| title_full | Determining the Electronic Structure and Thermoelectric Properties of MoS2/MoSe2 Type‐I Heterojunction by DFT and the Landauer Approach |
| title_fullStr | Determining the Electronic Structure and Thermoelectric Properties of MoS2/MoSe2 Type‐I Heterojunction by DFT and the Landauer Approach |
| title_full_unstemmed | Determining the Electronic Structure and Thermoelectric Properties of MoS2/MoSe2 Type‐I Heterojunction by DFT and the Landauer Approach |
| title_short | Determining the Electronic Structure and Thermoelectric Properties of MoS2/MoSe2 Type‐I Heterojunction by DFT and the Landauer Approach |
| title_sort | determining the electronic structure and thermoelectric properties of mos2 mose2 type i heterojunction by dft and the landauer approach |
| topic | band gap density functional theory heterojunctions semiconductors |
| url | https://doi.org/10.1002/admi.202202339 |
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