TY - JOUR
T1 - Adsorption and Diffusion of Lithium on Monolayer Transition Metal Dichalcogenides (MoS2(1-x)Se2x) Alloys
AU - Ersan, Fatih
AU - Gökoʇlu, Gökhan
AU - Aktürk, Ethem
N1 - Publisher Copyright:
© 2015 American Chemical Society.
PY - 2015/12/24
Y1 - 2015/12/24
N2 - On the basis of first-principles plane-wave calculations, we examine the adsorption and diffusion of lithium on the hexagonal MoS2(1-x)Se2x monolayers with variation of x for 0.00, 0.33, 0.50, 0.66, and 1.00. We find that the lowest energy adsorption positions of Li adatom is at the top site of Mo atom in both MoS2 and MoSe2 monolayers, while Li moves through the Mo-S bond for MoS2(1-x)Se2x. While bare MoS2(1-x)Se2x compounds are nonmagnetic semiconductor and its energy band gap varies with x, they can be metallized by Li adsorption. NEB calculation results show that their energy barriers make them suitable for using in electrode materials. The lithium adsorption energy is sensitive to the external strain, when we elongate the lattice constants, the adsorption energy decreases quickly. We also examine the penetration energy barrier for single lithium atom to pass through the MoS2(1-x)Se2x monolayers, this barrier is decreasing from ∼2.5 eV to ∼1.3 eV with increasing selenium concentration.
AB - On the basis of first-principles plane-wave calculations, we examine the adsorption and diffusion of lithium on the hexagonal MoS2(1-x)Se2x monolayers with variation of x for 0.00, 0.33, 0.50, 0.66, and 1.00. We find that the lowest energy adsorption positions of Li adatom is at the top site of Mo atom in both MoS2 and MoSe2 monolayers, while Li moves through the Mo-S bond for MoS2(1-x)Se2x. While bare MoS2(1-x)Se2x compounds are nonmagnetic semiconductor and its energy band gap varies with x, they can be metallized by Li adsorption. NEB calculation results show that their energy barriers make them suitable for using in electrode materials. The lithium adsorption energy is sensitive to the external strain, when we elongate the lattice constants, the adsorption energy decreases quickly. We also examine the penetration energy barrier for single lithium atom to pass through the MoS2(1-x)Se2x monolayers, this barrier is decreasing from ∼2.5 eV to ∼1.3 eV with increasing selenium concentration.
UR - http://www.scopus.com/inward/record.url?scp=84952895881&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcc.5b09034
DO - 10.1021/acs.jpcc.5b09034
M3 - Article
AN - SCOPUS:84952895881
SN - 1932-7447
VL - 119
SP - 28648
EP - 28653
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 51
ER -