Bilayer MSe (M = Zr, Hf) As Promising Two-dimensional Thermoelectric Materials: a First-principles Study

Overview

Journal RSC Adv

Publisher Royal Society of Chemistry

Specialty Chemistry

Date 2022 May 6

PMID 35515840

Authors

Peng Yan

Guo-Ying Gao

Guang-Qian Ding

Dan Qin

Affiliations

Soon will be listed here.

Abstract

Motivated by the experimental synthesis of two-dimensional MSe (M = Zr, Hf) thin films, we set out to investigate the electronic, thermal, and thermoelectric transport properties of 1T-phase MSe (M = Zr, Hf) bilayers on the basis of first-principles calculations and Boltzmann transport theory. Both bilayer ZrSe and HfSe are indirect band gap semiconductors possessing degenerate conduction bands and stair-like-shaped DOS, which provide a high n-doped power factor. In combination with the low lattice thermal conductivity that originated from the low phonon frequency of acoustic modes and the coupling of acoustic modes with optical modes, the maximum figure of merits at room temperature for n-type doping are predicted as 1.84 and 3.83 for ZrSe and HfSe bilayers, respectively. Our results suggest that bilayer conformation of ZrSe and HfSe are promising thermoelectric materials with superior performance to their bulk counterparts.

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References

Najmaei S, Liu Z, Zhou W, Zou X, Shi G, Lei S . Vapour phase growth and grain boundary structure of molybdenum disulphide atomic layers. Nat Mater. 2013; 12(8):754-9. DOI: 10.1038/nmat3673. View

Cai Y, Zhang G, Zhang Y . Polarity-reversed robust carrier mobility in monolayer MoS₂ nanoribbons. J Am Chem Soc. 2014; 136(17):6269-75. DOI: 10.1021/ja4109787. View

Grimme S, Antony J, Ehrlich S, Krieg H . A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J Chem Phys. 2010; 132(15):154104. DOI: 10.1063/1.3382344. View

Xi J, Long M, Tang L, Wang D, Shuai Z . First-principles prediction of charge mobility in carbon and organic nanomaterials. Nanoscale. 2012; 4(15):4348-69. DOI: 10.1039/c2nr30585b. View

Li G, Ding G, Gao G . Thermoelectric properties of SnSe monolayer. J Phys Condens Matter. 2016; 29(1):015001. DOI: 10.1088/0953-8984/29/1/015001. View

Mas-Balleste R, Gomez-Navarro C, Gomez-Herrero J, Zamora F . 2D materials: to graphene and beyond. Nanoscale. 2010; 3(1):20-30. DOI: 10.1039/c0nr00323a. View

Coleman J, Lotya M, ONeill A, Bergin S, King P, Khan U . Two-dimensional nanosheets produced by liquid exfoliation of layered materials. Science. 2011; 331(6017):568-71. DOI: 10.1126/science.1194975. View

Liu Y, Sahoo P, Makongo J, Zhou X, Kim S, Chi H . Large enhancements of thermopower and carrier mobility in quantum dot engineered bulk semiconductors. J Am Chem Soc. 2013; 135(20):7486-95. DOI: 10.1021/ja311059m. View

Long M, Tang L, Wang D, Wang L, Shuai Z . Theoretical predictions of size-dependent carrier mobility and polarity in graphene. J Am Chem Soc. 2009; 131(49):17728-9. DOI: 10.1021/ja907528a. View

10.

Kulik H, Marzari N . Transition-metal dioxides: a case for the intersite term in Hubbard-model functionals. J Chem Phys. 2011; 134(9):094103. DOI: 10.1063/1.3559452. View

11.

van der Zande A, Huang P, Chenet D, Berkelbach T, You Y, Lee G . Grains and grain boundaries in highly crystalline monolayer molybdenum disulphide. Nat Mater. 2013; 12(6):554-61. DOI: 10.1038/nmat3633. View

12.

Yue R, Barton A, Zhu H, Azcatl A, Pena L, Wang J . HfSe2 thin films: 2D transition metal dichalcogenides grown by molecular beam epitaxy. ACS Nano. 2014; 9(1):474-80. DOI: 10.1021/nn5056496. View

13.

Castellanos-Gomez A, Barkelid M, Goossens A, Calado V, van der Zant H, Steele G . Laser-thinning of MoS₂: on demand generation of a single-layer semiconductor. Nano Lett. 2012; 12(6):3187-92. DOI: 10.1021/nl301164v. View

14.

Pei Y, Shi X, LaLonde A, Wang H, Chen L, Snyder G . Convergence of electronic bands for high performance bulk thermoelectrics. Nature. 2011; 473(7345):66-9. DOI: 10.1038/nature09996. View

15.

Yumnam G, Pandey T, Singh A . High temperature thermoelectric properties of Zr and Hf based transition metal dichalcogenides: A first principles study. J Chem Phys. 2015; 143(23):234704. DOI: 10.1063/1.4937774. View

16.

Wang R, Dong G, Wang S, Fu G, Wang J . Variations of thermoelectric performance by electric fields in bilayer MX (M = W, Mo; X = S, Se). Phys Chem Chem Phys. 2017; 19(8):5797-5805. DOI: 10.1039/c6cp05952j. View

17.

Hong A, Li L, He R, Gong J, Yan Z, Wang K . Full-scale computation for all the thermoelectric property parameters of half-Heusler compounds. Sci Rep. 2016; 6:22778. PMC: 4780035. DOI: 10.1038/srep22778. View

18.

Novoselov K, Jiang D, Schedin F, Booth T, Khotkevich V, Morozov S . Two-dimensional atomic crystals. Proc Natl Acad Sci U S A. 2005; 102(30):10451-3. PMC: 1180777. DOI: 10.1073/pnas.0502848102. View

19.

Makongo J, Misra D, Zhou X, Pant A, Shabetai M, Su X . Simultaneous large enhancements in thermopower and electrical conductivity of bulk nanostructured half-Heusler alloys. J Am Chem Soc. 2011; 133(46):18843-52. DOI: 10.1021/ja206491j. View

20.

Kresse , Hafner . Ab initio molecular dynamics for liquid metals. Phys Rev B Condens Matter. 1993; 47(1):558-561. DOI: 10.1103/physrevb.47.558. View