Synthesizability of transition-metal dichalcogenides: a systematic first-principles evaluation

Tenglong Lu; Yanan Wang; Guanghui Cai; Huaxian Jia; Xinxin Liu; Cui Zhang; Sheng Meng; Miao Liu

doi:10.1088/2752-5724/acbe10

Volume 2 Issue 1

March 2022

Turn off MathJax

Article Contents

Tenglong Lu, Yanan Wang, Guanghui Cai, Huaxian Jia, Xinxin Liu, Cui Zhang, Sheng Meng, Miao Liu. Synthesizability of transition-metal dichalcogenides: a systematic first-principles evaluation[J]. Materials Futures, 2023, 2(1): 015001. doi: 10.1088/2752-5724/acbe10

Citation:

Tenglong Lu, Yanan Wang, Guanghui Cai, Huaxian Jia, Xinxin Liu, Cui Zhang, Sheng Meng, Miao Liu. Synthesizability of transition-metal dichalcogenides: a systematic first-principles evaluation[J]. Materials Futures, 2023, 2(1): 015001. doi: 10.1088/2752-5724/acbe10

Citation:

Tenglong Lu, Yanan Wang, Guanghui Cai, Huaxian Jia, Xinxin Liu, Cui Zhang, Sheng Meng, Miao Liu. Synthesizability of transition-metal dichalcogenides: a systematic first-principles evaluation[J]. Materials Futures, 2023, 2(1): 015001. doi: 10.1088/2752-5724/acbe10

PDF( 2720 KB)

Paper •

OPEN ACCESS

Synthesizability of transition-metal dichalcogenides: a systematic first-principles evaluation

Tenglong Lu^{1, 2}
Yanan Wang^{1, 3}
Guanghui Cai^{1, 2}
Huaxian Jia^{1, 2}
Xinxin Liu¹
Cui Zhang^{1, 2,}
Sheng Meng^{1, 2, 3,}
Miao Liu^{1, 3, 4,}

Materials Futures, Volume 2, Number 1

Received Date: 2022-12-19
Accepted Date: 2023-02-21
Rev Recd Date: 2023-02-18
Publish Date: 2023-03-08

Article information

doi: 10.1088/2752-5724/acbe10

1.
Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences, Beijing 100190, People’s Republic of China
2.
School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, People’s Republic of China
3.
Songshan Lake Materials Laboratory, Guangdong 523808, People’s Republic of China
4.
Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, People’s Republic of China
Authors to whom any correspondence should be addressed.

More Information

Corresponding author: E-mail: cuizhang@iphy.ac.cn; E-mail: smeng@iphy.ac.cn; E-mail: mliu@iphy.ac.cn

Abstract

Abstract

Transition metal dichalcogenides (TMDs) are a class of materials with various useful properties, and it is worthwhile to have a thorough evaluation of the characteristics of the TMDs, most importantly, their structural stability and exfoliability, in a systematic fashion. Here, by employing high-throughput first-principles calculations, we investigate the vast phase space of TMDs, including 16 bulk phases and 6 monolayer phases for all possible TMD combinations [comprising (3d, 4d, 5d) transition-metal cations and (S, Se, Te) anions], totaling 1386 compounds. Through the bird-view’ of the as-large-as-possible configurational and chemical space of TMDs, our work presents comprehensive energy landscapes to elucidate the thermodynamic stability as well as the exfoliability of TMDs, which are of vital importance for future synthesis and exploration towards large-scale industrial applications.
- transition metal dichalcogenides,
- high-throughput calculations,
- stability,
- exfoliability

FullText(HTML)

References(43)

References

[1]	Wilson J A, Yoffe A D 1969 The transition metal dichalcogenides discussion and interpretation of the observed optical, electrical and structural properties Adv. Phys. 18 193-335 doi: 10.1080/00018736900101307
[2]	Nicolosi V, Chhowalla M, Kanatzidis M G, Strano M S, Coleman J N 2013 Liquid exfoliation of layered materials Science 340 1226419 doi: 10.1126/science.1226419
[3]	Li J, et al 2021 Printable two-dimensional superconducting monolayers Nat. Mater. 20 181-7 doi: 10.1038/s41563-020-00831-1
[4]	Splendiani A, Sun L, Zhang Y, Li T, Kim J, Chim C Y, Galli G, Wang F 2010 Emerging photoluminescence in monolayer MoS₂ Nano Lett. 10 1271-5 doi: 10.1021/nl903868w
[5]	Xiao D, Liu G B, Feng W, Xu X, Yao W 2012 Coupled spin and valley physics in monolayers of MoS₂ and other group-VI dichalcogenides Phys. Rev. Lett. 108 196802 doi: 10.1103/PhysRevLett.108.196802
[6]	Bhandavat R, David L, Singh G 2012 Synthesis of surface-functionalized WS₂ nanosheets and performance as Li-ion battery anodes J. Phys. Chem. Lett. 3 1523-30 doi: 10.1021/jz300480w
[7]	Liu C, Chen H, Wang S, Liu Q, Jiang Y-G, Zhang D W, Liu M, Zhou P 2020 Two-dimensional materials for next-generation computing technologies Nat. Nanotechnol. 15 545-57 doi: 10.1038/s41565-020-0724-3
[8]	Liu Z, Na G, Tian F, Yu L, Li J, Zhang L 2020 Computational functionality-driven design of semiconductors for optoelectronic applications InfoMat 2 879-904 doi: 10.1002/inf2.12099
[9]	Lu X-C, Lu Y-Z, Wang C, Cao Y 2022 Efficient photoelectrodes based on two-dimensional transition metal dichalcogenides heterostructures: from design to construction Rare Met. 41 1142-59 doi: 10.1007/s12598-021-01875-1
[10]	Niu H, Wang X, Shao C, Zhang Z, Guo Y 2020 Computational screening single-atom catalysts supported on g-CN for N₂ reduction: high activity and selectivity ACS Sustain. Chem. Eng. 8 13749-58 doi: 10.1021/acssuschemeng.0c04401
[11]	Belsky A, Hellenbrandt M, Karen V L, Luksch P 2002 New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design Acta Crystallogr. B 58 364-9 doi: 10.1107/S0108768102006948
[12]	Atomly Materials Database (available at: www.atomly.net)
[13]	Chhowalla M, Shin H S, Eda G, Li L J, Loh K P, Zhang H 2013 The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets Nat. Chem. 5 263-75 doi: 10.1038/nchem.1589
[14]	Keum D H, et al 2015 Bandgap opening in few-layered monoclinic MoTe₂ Nat. Phys. 11 482-6 doi: 10.1038/nphys3314
[15]	Cho S, et al 2015 Phase patterning for ohmic homojunction contact in MoTe₂ Science 349 625-8 doi: 10.1126/science.aab3175
[16]	Lee C-H, Silva E C, Calderin L, Nguyen M A T, Hollander M J, Bersch B, Mallouk T E, Robinson J A 2015 Tungsten ditelluride: a layered semimetal Sci. Rep. 5 10013 doi: 10.1038/srep10013
[17]	Saha P, Ghosh B, Mazumder A, Glazyrin K, Dev Mukherjee G 2020 Pressure induced lattice expansion and phonon softening in layered ReS₂ J. Appl. Phys. 128 085904 doi: 10.1063/5.0014347
[18]	Wang Y, Li Y, Chen Z 2015 Not your familiar two dimensional transition metal disulfide: structural and electronic properties of the PdS₂ monolayer J. Mater. Chem. C 3 9603-8 doi: 10.1039/C5TC01345C
[19]	Sun W, Dacek S T, Ong S P, Hautier G, Jain A, Richards W D, Gamst A C, Persson K A, Ceder G 2016 The thermodynamic scale of inorganic crystalline metastability Sci. Adv. 2 e1600225 doi: 10.1126/sciadv.1600225
[20]	Yang H, Kim S W, Chhowalla M, Lee Y H 2017 Structural and quantum-state phase transitions in van der Waals layered materials Nat. Phys. 13 931-7 doi: 10.1038/nphys4188
[21]	Yu Y G, Ross N L 2011 First-principles study on thermodynamic properties and phase transitions in TiS₂ J. Phys.: Condens. Matter 23 055401 doi: 10.1088/0953-8984/23/5/055401
[22]	Brostigen G, Kjekshus A 1970 Compounds with the marcasite type crystal structure Acta Chem. Scand. 24 1925-40 doi: 10.3891/acta.chem.scand.24-1925
[23]	Bither T A, Bouchard R J, Cloud W H, Donohue P C, Siemons W J 1968 Transition metal pyrite dichalcogenides high-pressure synthesis and correlation of properties Inorg. Chem. 7 2208-20 doi: 10.1021/ic50069a008
[24]	Kimber S A, Salamat A, Evans S R, Jeschke H O, Muthukumar K, Tomi M, Salvat-Pujol F, Valent R, Kaisheva M V, Zizak I 2014 Giant pressure-induced volume collapse in the pyrite mineral MnS₂ Proc. Natl Acad. Sci. 111 5106-10 doi: 10.1073/pnas.1318543111
[25]	Elliott N 1937 The crystal structure of manganese diselenide and manganese ditelluride J. Am. Chem. Soc. 59 1958-62 doi: 10.1021/ja01289a049
[26]	Soulard C, Rocquefelte X, Petit P E, Evain M, Jobic S, Iti J P, Munsch P, Koo H J, Whangbo M H 2004 Experimental and theoretical investigation on the relative stability of the PdS₂- and pyrite-type structures of PdSe₂ Inorg. Chem. 43 1943-9 doi: 10.1021/ic0352396
[27]	Wang Q H, Kalantar-Zadeh K, Kis A, Coleman J N, Strano M S 2012 Electronics and optoelectronics of two-dimensional transition metal dichalcogenides Nat. Nanotechnol. 7 699-712 doi: 10.1038/nnano.2012.193
[28]	Wang C T, Du S 2020 A unique pentagonal network structure of the NiS₂ monolayer with high stability and a tunable bandgap Phys. Chem. Chem. Phys. 22 7483-8 doi: 10.1039/D0CP00434K
[29]	Zhang H, Dai Y-M, Liu L-M 2015 Novel monolayer pyrite FeS2 with atomic-thickness for magnetic devices Comput. Mater. Sci. 101 255-9 doi: 10.1016/j.commatsci.2015.01.035
[30]	Kan M, Adhikari S, Sun Q 2014 Ferromagnetism in MnX₂ (X = S, Se) monolayers Phys. Chem. Chem. Phys. 16 4990 doi: 10.1039/c3cp55146f
[31]	Gjerding M N, et al 2021 Recent progress of the computational 2D materials database (C2DB) 2D Mater. 8 044002 doi: 10.1088/2053-1583/ac1059
[32]	Bjorkman T, Gulans A, Krasheninnikov A V, Nieminen R M 2012 van der Waals bonding in layered compounds from advanced density-functional first-principles calculations Phys. Rev. Lett. 108 235502 doi: 10.1103/PhysRevLett.108.235502
[33]	Revard B C, Tipton W W, Yesypenko A, Hennig R G 2016 Grand-canonical evolutionary algorithm for the prediction of two-dimensional materials Phys. Rev. B 93 054117 doi: 10.1103/PhysRevB.93.054117
[34]	Mounet N, et al 2018 Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds Nat. Nanotechnol. 13 246-52 doi: 10.1038/s41565-017-0035-5
[35]	Ashton M, Paul J, Sinnott S B, Hennig R G 2017 Topology-scaling identification of layered solids and stable exfoliated 2D materials Phys. Rev. Lett. 118 106101 doi: 10.1103/PhysRevLett.118.106101
[36]	Zeng Z, Yin Z, Huang X, Li H, He Q, Lu G, Boey F, Zhang H 2011 Single-layer semiconducting nanosheets: high-yield preparation and device fabrication Angew. Chem., Int. Ed. Engl. 50 11093-7 doi: 10.1002/anie.201106004
[37]	Qian X, Liu J, Fu L, Li J 2014 Quantum spin Hall effect in two-dimensional transition metal dichalcogenides Science 346 1344-7 doi: 10.1126/science.1256815
[38]	Bastos C M O, Besse R, Da Silva J L F, Sipahi G M 2019 Ab initio investigation of structural stability and exfoliation energies in transition metal dichalcogenides based on Ti-, V-, and Mo-group elements Phys. Rev. Mater. 3 044002 doi: 10.1103/PhysRevMaterials.3.044002
[39]	Pauling L 1932 The nature of the chemical bond IV. The energy of single bonds and the relative electronegativity of atoms J. Am. Chem. Soc. 54 3570-82 doi: 10.1021/ja01348a011
[40]	Perdew J P, Burke K, Ernzerhof M 1996 Generalized gradient approximation made simple Phys. Rev. Lett. 77 3865-8 doi: 10.1103/PhysRevLett.77.3865
[41]	Grimme S, Antony J, Ehrlich S, Krieg H 2010 A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu J. Chem. Phys. 132 154104 doi: 10.1063/1.3382344
[42]	Kresse G, Furthmller J 1996 Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Phys. Rev. B 54 11169-86 doi: 10.1103/PhysRevB.54.11169
[43]	Ong S P, Richards W D, Jain A, Hautier G, Kocher M, Cholia S, Gunter D, Chevrier V L, Persson K A, Ceder G 2013 Python materials genomics (pymatgen): a robust, open-source Python library for materials analysis Comput. Mater. Sci. 68 314-9 doi: 10.1016/j.commatsci.2012.10.028