Influence of strain on specific features of MoX2 (X = S, Se, Te) monolayers

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F18%3A43953127" target="_blank" >RIV/49777513:23640/18:43953127 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.physb.2018.05.034" target="_blank" >http://dx.doi.org/10.1016/j.physb.2018.05.034</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.physb.2018.05.034" target="_blank" >10.1016/j.physb.2018.05.034</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Influence of strain on specific features of MoX2 (X = S, Se, Te) monolayers

Popis výsledku v původním jazyce

We employ the full-potential linearized augmented plane wave (FLAPW) method as implemented in the WIEN2k code for calculating structural, electronic, vibrational and photocatalytic properties of strained MoS2, MoSe2 and MoTe2 monolayers. Compressive strain of 1.5% for MoS2, 1% for MoSe2, and 1.5% for MoTe2, transform their band gaps from direct to indirect, while in case of tensile strain the nature of band gap remains direct. Under compressive strain size of the band gap passes through a maximum and decreases monotonically under tensile strain. A remarkable valence band splitting is found for all three compounds, which is further modified by strain. Mobility of electron are also calculated and found to be vary under strain. Photocatalytic properties show that unstrained and respective strained MoS2 and MoSe2 systems are higher than the H2O∕O2 potential, showing that H2O can be oxidized to O2, while MoTe2 fail to oxidized H2O to O2. Furthermore phonon spectra suggest that these systems are stable under both compressive and tensile strain.

Název v anglickém jazyce

Influence of strain on specific features of MoX2 (X = S, Se, Te) monolayers

Popis výsledku anglicky

We employ the full-potential linearized augmented plane wave (FLAPW) method as implemented in the WIEN2k code for calculating structural, electronic, vibrational and photocatalytic properties of strained MoS2, MoSe2 and MoTe2 monolayers. Compressive strain of 1.5% for MoS2, 1% for MoSe2, and 1.5% for MoTe2, transform their band gaps from direct to indirect, while in case of tensile strain the nature of band gap remains direct. Under compressive strain size of the band gap passes through a maximum and decreases monotonically under tensile strain. A remarkable valence band splitting is found for all three compounds, which is further modified by strain. Mobility of electron are also calculated and found to be vary under strain. Photocatalytic properties show that unstrained and respective strained MoS2 and MoSe2 systems are higher than the H2O∕O2 potential, showing that H2O can be oxidized to O2, while MoTe2 fail to oxidized H2O to O2. Furthermore phonon spectra suggest that these systems are stable under both compressive and tensile strain.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Projekt

<a href="/cs/project/EF15_003%2F0000358" target="_blank" >EF15_003/0000358: Výpočetní a experimentální design pokročilých materiálů s novými funkcionalitami</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2018

Kód důvěrnosti údajů

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

Název periodika

PHYSICA B-CONDENSED MATTER

ISSN

0921-4526

e-ISSN

—

Svazek periodika

545

Číslo periodika v rámci svazku

SEP 15 2018

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

6

Strana od-do

113-118

Kód UT WoS článku

000449621100018

EID výsledku v databázi Scopus

2-s2.0-85048731509