TY - JOUR
T1 - A First-Principles Investigation on the Electronic and Mechanical Properties of 1T TiSe2Multilayers for Energy Storage
AU - Antonio, J. E.
AU - Cervantes, J. M.
AU - Rosas-Huerta, J. L.
AU - Pilo, J.
AU - Carvajal, E.
AU - Escamilla, R.
N1 - Publisher Copyright:
© 2021 The Electrochemical Society ("ECS"). Published on behalf of ECS by IOP Publishing Limited.
PY - 2021/3
Y1 - 2021/3
N2 - In this work, the electronic and mechanical properties of bulk TiSe2 were studied, and the effects of confinement on the compound, into mono-, bi-, and tri-layered systems, on the electronic and mechanical properties using DFT-based calculations within the Generalized Gradient Approximation (GGA) using Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional. Lithium atoms were placed at different adsorption sites of the TiSe2 monolayer to study the consequences on the electronic and mechanical properties and to identify the most favourable adsorption site for Li in the TiSe2 systems. Mono -, bi-, and tri-layered systems have associated a metallic behaviour, similar to the bulk material. Young's modulus for mono-, bi-, and tri-layered systems show similar behaviour to the bulk case. On the other hand, monolayers with Li are metallic when Li atoms are placed at the surface; and this behaviour could be favourable to facilitate electronic transport by the monolayer. Finally, the mechanical properties analysis supported that the better adsorption sites are those labelled as Top and Hollow.
AB - In this work, the electronic and mechanical properties of bulk TiSe2 were studied, and the effects of confinement on the compound, into mono-, bi-, and tri-layered systems, on the electronic and mechanical properties using DFT-based calculations within the Generalized Gradient Approximation (GGA) using Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional. Lithium atoms were placed at different adsorption sites of the TiSe2 monolayer to study the consequences on the electronic and mechanical properties and to identify the most favourable adsorption site for Li in the TiSe2 systems. Mono -, bi-, and tri-layered systems have associated a metallic behaviour, similar to the bulk material. Young's modulus for mono-, bi-, and tri-layered systems show similar behaviour to the bulk case. On the other hand, monolayers with Li are metallic when Li atoms are placed at the surface; and this behaviour could be favourable to facilitate electronic transport by the monolayer. Finally, the mechanical properties analysis supported that the better adsorption sites are those labelled as Top and Hollow.
UR - http://www.scopus.com/inward/record.url?scp=85103153079&partnerID=8YFLogxK
U2 - 10.1149/1945-7111/abed29
DO - 10.1149/1945-7111/abed29
M3 - Artículo
AN - SCOPUS:85103153079
SN - 0013-4651
VL - 168
JO - Journal of the Electrochemical Society
JF - Journal of the Electrochemical Society
IS - 3
M1 - 030531
ER -