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2D Transition‐Metal Silicides as Analogs of MXenes: A First‐Principles Exploration
Author(s) -
Lan Xiaoli,
Yu Linke,
Lv Xiaodong,
Li Fengyu
Publication year - 2021
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.202100048
Subject(s) - mxenes , monolayer , transition metal , materials science , carbide , nitride , metal , thermal stability , electrocatalyst , silicide , nanotechnology , chemical engineering , chemistry , catalysis , metallurgy , electrochemistry , layer (electronics) , biochemistry , electrode , engineering
The family of 2D transition metal carbides, carbonitrides, and nitrides (MXenes) has aroused scientific research due to their unique electrical, optical, and chemical properties and their versatile applications. Based on first‐principles calculations, ten transition metal silicide (M 2 Si, M = Sc, Ti, V, Cr, Mn, Co, Zn, Y, Nb, and Mo) monolayers are studied. Three stable 2D M 2 Si (M = Mn, Co, and Y) crystals are identified through the investigation of thermodynamic, dynamical, and thermal perspectives. Among them, Y 2 Si monolayer is a nonmagnetic metal, whereas Mn 2 Si and Co 2 Si monolayers are antiferromagnetic metals. The three monolayers are chemically inert to H 2 and N 2 , but highly active to O 2 , and only Y 2 Si with its surface functionalized by oxygen exhibits good thermal stability, whose magnetic and electronic properties retain its pristine counterpart. In addition, it is found that the Y 2 Si shows good electrocatalytic performance in hydrogen evolution reaction (HER). These stable 2D M 2 Si monolayers have potential in the fields of electronics and electrocatalysis.