Group III monochalcogenide of single-layered haeckelites structure MX (M = Al, Ga, In; X = S, Se, Te)

Hui-Ying Liu; Shu-Shen Wang; Heng-Fu Lin

doi:10.7498/aps.69.20191955

Journals >Acta Physica Sinica >Volume 69 >Issue 14 >Page 146802-1 > Article

Acta Physica Sinica
Vol. 69, Issue 14, 146802-1 (2020)

Group III monochalcogenide of single-layered haeckelites structure MX (M = Al, Ga, In; X = S, Se, Te)

Hui-Ying Liu, Shu-Shen Wang, and Heng-Fu Lin^*

Author Affiliations

Hubei Province Key Laboratory of Systems Science in Metallurgical Process, State Key Laboratory of Refractories and Metallurgy, International Research Institute for Steel Technology, Wuhan University of Science and Technology, Wuhan 430081, China

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DOI: 10.7498/aps.69.20191955 Cite this Article

Hui-Ying Liu, Shu-Shen Wang, Heng-Fu Lin. Group III monochalcogenide of single-layered haeckelites structure MX (M = Al, Ga, In; X = S, Se, Te) [J]. Acta Physica Sinica, 2020, 69(14): 146802-1 Copy Citation Text

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The geometric structures of tetragonal group III monochalcogenide MX: (a) and (b) Top-view and side-view of the structure; (c) considered systems with various choice of compositions; (d) the first Brillouin zone of structure with letters designating special points and the lines for band-structure calculation.

Fig. 1. The geometric structures of tetragonal group III monochalcogenide MX: (a) and (b) Top-view and side-view of the structure; (c) considered systems with various choice of compositions; (d) the first Brillouin zone of structure with letters designating special points and the lines for band-structure calculation.

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Top view and side view of the total charge density isosorfaces of tetragonal MX: (a) AlTe; (b) GaSe; (c) GaTe; (d) InSe; (e) InTe. Isosurface value is 0.05 electrons/Å3.

Fig. 2. Top view and side view of the total charge density isosorfaces of tetragonal MX: (a) AlTe; (b) GaSe; (c) GaTe; (d) InSe; (e) InTe. Isosurface value is 0.05 electrons/Å³.

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Fig. 3. Vibrational phonon spectra of group III monochalocogenide haeckelites monolayers along the high symmetry directions in the 2D Brillouin zone: (a) AlS; (b) AlSe; (c) AlTe; (d) GaS; (e) GaSe; (f) GaTe; (g) InS; (h) InSe; (i) InTe.

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Fig. 4. The PBE and HSE band structures for tetragonal MX monolayers. All the compounds are indirect band gap semiconductors.

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Fig. 5. The electronic band gaps for tetragonal MX as a function of the in-layer strain from –0.10 to 0.10.

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Fig. 6. Electronic band structure of 2D tetragonal GaSe under different strains. The Fermi level is set to zero.

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MX	a/Å	b/Å	E_C/eV	E_C(2H)/eV	E_g^PBE/eV	E_g^HSE/eV	E_g(2H)^PBE/eV
AlS	7.07	7.06	4.44	4.54	2.28	3.08	2.10
AlSe	7.43	7.45	3.98	4.07	2.34	3.03	1.99
AlTe	8.07	8.08	3.48	3.55	2.07	2.70	1.84
GaS	7.16	7.15	3.78	3.89	2.21	3.24	2.35
GaSe	7.51	7.53	3.42	3.52	1.70	2.61	1.77
GaTe	8.12	8.15	3.03	3.11	1.50	2.23	1.43
InS	7.76	7.75	3.49	3.59	1.55	2.42	1.64
InSe	8.08	8.09	3.18	3.27	1.29	2.07	1.37
InTe	8.64	8.67	2.83	2.91	1.23	1.88	1.29

Table 1.

The calculated structural and electronic properties of 2D tetragonal group III monochalcogenides MX (M = Al, Ga, and In, X = S, Se, and Te): Lattice parameters a and b, cohesive energy (E_C), band gap calculated using PBE and HSE06 functional (E_g^PBE and E_g^HSE, respectively). For comparison, the cohesive energy (E_C(2H)) and band gap (E_g(2H)^PBE) of the hexagonal MX are also given.

计算得到的二维四方III族金属硫族化合物MX (M = Al, Ga, In; X = S, Se, Te)的结构和电学性质: 晶格参数a和b, 结合能(E_C)和分别用PBE和HSE06泛函计算得到的带隙(E_g^PBE和E_g^HSE), 表中同时给出了六方结构的结合能(E_C(2H))和带隙(Eg_(2H)^PBE)

Hui-Ying Liu, Shu-Shen Wang, Heng-Fu Lin. Group III monochalcogenide of single-layered haeckelites structure MX (M = Al, Ga, In; X = S, Se, Te) [J]. Acta Physica Sinica, 2020, 69(14): 146802-1

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