Determining the Electronic Structure and Thermoelectric Properties of MoS 2 /MoSe 2 Type‐I Heterojunction by DFT and the Landauer Approach

López‐Galán, Oscar A.; Perez, Israel; Nogan, John; Ramos, Manuel

doi:10.1002/admi.202202339

Title: Determining the Electronic Structure and Thermoelectric Properties of MoS ₂ /MoSe ₂ Type‐I Heterojunction by DFT and the Landauer Approach

Journal Article · 08 March 2023 · Advanced Materials Interfaces

DOI: https://doi.org/10.1002/admi.202202339 · OSTI ID:1960861

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^[2]; Nogan, John ^[3];

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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

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 .

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Sponsoring Organization:: USDOE

OSTI ID:: 1960861

Journal Information:: Advanced Materials Interfaces, Journal Name: Advanced Materials Interfaces Journal Issue: 11 Vol. 10; ISSN 2196-7350

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

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Title: Determining the Electronic Structure and Thermoelectric Properties of MoS ₂ /MoSe ₂ Type‐I Heterojunction by DFT and the Landauer Approach