Design of pentagonal NbX monolayers for electronics and electrocatalysis

Chen, Wenzhou1; Yang, Ming2; Sun, Yi-Yang3; Kawazoe, Yoshiyuki4,5; Shi, Xingqiang6; Pan, Hui1,7

2019-06-15

10.1016/j.apsusc.2019.02.110

APPLIED SURFACE SCIENCE   影响因子和分区

0169-4332

1873-5584

Two-dimensional (2D) materials with versatile properties are promising for diverse applications. In this work, a new family of 2D pentagonal NbX (penta-NbX, X = S, Se or Te) monolayers are designed to achieve the objectives. We demonstrate that these new materials are stable against mechanical strains, lattice dynamics and thermal fluctuations, because of the co-existence of ionic and covalent bonding between the Nb and X elements in these materials. We find that penta-NbX changes from metal to semiconductor as X changes from S/Se to Te. We show that penta-NbTe is a direct band-gap semiconductor with ultra-high carrier mobility (in the order of similar to 10(4) cm(2) V-1 s(-1)), which is higher than or comparable to that of most 2D semiconductors and promising for ultra-fast electronics. We further show that metallic penta-NbS are catalytically active for hydrogen evolution reaction because of its low overpotential over a wide range of hydrogen coverages. We expect that the penta-NbX monolayers may find applications in electronics and electrocatalysis.

Two-dimensional materials First-principles calculations Electronics Hydrogen evolution reaction

SCI ; EI

英语

通讯

ONRG Grant[N62909-16-1-2036]

Chemistry ; Materials Science ; Physics

Chemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter

WOS:000464931800073

ELSEVIER SCIENCE BV

20190806537895

Calculations ; Catalysis ; Crystal lattices ; Electrocatalysis ; Electronic equipment ; Energy gap ; Hydrogen ; Semiconducting tellurium

Single Element Semiconducting Materials:712.1.1 ; Chemical Reactions:802.2 ; Chemical Products Generally:804 ; Mathematics:921 ; Crystal Lattice:933.1.1

MATERIALS SCIENCE

Web of Science

1.Univ Macau, Inst Appl Phys & Mat Engn, Joint Key Lab, Minist Educ, Macau, Peoples R China
2.ASTAR, Inst Mat Res & Engn, 2 Fusionopolis Way, Singapore 138634, Singapore
3.Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine, Shanghai 201899, Peoples R China
4.Tohoku Univ, New Ind Creat Hatchery Ctr, Sendai, Miyagi, Japan
5.SRM Inst Sci & Technol, Dept Phys & Nanotechnol, Kattankulathur 603203, Tamil Nadu, India
6.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China
7.Univ Macau, Fac Sci & Technol, Dept Chem & Phys, Macau, Peoples R China

Chen, Wenzhou,Yang, Ming,Sun, Yi-Yang,et al. Design of pentagonal NbX monolayers for electronics and electrocatalysis[J]. APPLIED SURFACE SCIENCE,2019,479:595-600.

Chen, Wenzhou,Yang, Ming,Sun, Yi-Yang,Kawazoe, Yoshiyuki,Shi, Xingqiang,&Pan, Hui.(2019).Design of pentagonal NbX monolayers for electronics and electrocatalysis.APPLIED SURFACE SCIENCE,479,595-600.

Chen, Wenzhou,et al."Design of pentagonal NbX monolayers for electronics and electrocatalysis".APPLIED SURFACE SCIENCE 479(2019):595-600.