Tuning the electronic properties of monolayer and bilayer transition metal dichalcogenide compounds under direct out-of-plane compression

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F17%3A00474909" target="_blank" >RIV/61388955:_____/17:00474909 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216208:11310/17:10368357

Výsledek na webu

<a href="http://dx.doi.org/10.1039/C7CP00012J" target="_blank" >http://dx.doi.org/10.1039/C7CP00012J</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/C7CP00012J" target="_blank" >10.1039/C7CP00012J</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Tuning the electronic properties of monolayer and bilayer transition metal dichalcogenide compounds under direct out-of-plane compression

Popis výsledku v původním jazyce

The band-gap modulation of atomically thin semiconductor transition metal dichalcogenides (MX2, M = Mo or W, X = S or Se) under direct out-of-plane compression is systematically studied by means of the density functional theory (DFT) formalism including spin-orbit coupling (SOC) and dispersion correction (D3). The out-of-plane compared with other regimes stress regime significantly reduces the pressure threshold at which the semimetal state is achieved (2.7-3.1 and 1.9-3.2 GPa for mono- and bilayer systems, respectively). Structural, electronic and bonding properties are investigated for a better understanding of the electronic transitions achieved with compression. A notable relationship with the formal ionic radius (M4+ and X2-) is obtained. On one hand, the monolayer systems with the smallest transition metal radius (Mo4+ < W4+) reach the semimetal state at lower stress, on the other hand, for bilayer specimens the transition to semimetal is observed earlier for compounds with the smallest chalcogenide radius (S2- < Se2-). Moreover, the appearance of non-covalent interaction (NCI) domains in the semimetal state confirms that the out-of-plane compression promotes the interaction between sulfur atoms in the single layered systems and reduces the interlayer space in bilayer configurations. Our predictions, supported by experimental evidences in the case of monolayered MoS2, demonstrate new alternative methods for tuning the electronic properties of transition metal dichalcogenides under direct out-of-plane compression.n

Název v anglickém jazyce

Tuning the electronic properties of monolayer and bilayer transition metal dichalcogenide compounds under direct out-of-plane compression

Popis výsledku anglicky

The band-gap modulation of atomically thin semiconductor transition metal dichalcogenides (MX2, M = Mo or W, X = S or Se) under direct out-of-plane compression is systematically studied by means of the density functional theory (DFT) formalism including spin-orbit coupling (SOC) and dispersion correction (D3). The out-of-plane compared with other regimes stress regime significantly reduces the pressure threshold at which the semimetal state is achieved (2.7-3.1 and 1.9-3.2 GPa for mono- and bilayer systems, respectively). Structural, electronic and bonding properties are investigated for a better understanding of the electronic transitions achieved with compression. A notable relationship with the formal ionic radius (M4+ and X2-) is obtained. On one hand, the monolayer systems with the smallest transition metal radius (Mo4+ < W4+) reach the semimetal state at lower stress, on the other hand, for bilayer specimens the transition to semimetal is observed earlier for compounds with the smallest chalcogenide radius (S2- < Se2-). Moreover, the appearance of non-covalent interaction (NCI) domains in the semimetal state confirms that the out-of-plane compression promotes the interaction between sulfur atoms in the single layered systems and reduces the interlayer space in bilayer configurations. Our predictions, supported by experimental evidences in the case of monolayered MoS2, demonstrate new alternative methods for tuning the electronic properties of transition metal dichalcogenides under direct out-of-plane compression.n

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2017

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

—

Svazek periodika

19

Číslo periodika v rámci svazku

20

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

8

Strana od-do

13333-13340

Kód UT WoS článku

000402072100077

EID výsledku v databázi Scopus

2-s2.0-85024488469