Computational exploration and screening of novel Janus MA<sub>2</sub>Z<sub>4</sub> (M = Sc−Zn, Y−Ag, Hf−Au; A=Si, Ge; Z=N, P) monolayers and potential application as a photocatalyst

doi:10.1007/s11467-022-1199-5

Front. Phys.

2022, Vol. 17

Issue (6) : 63509 https://doi.org/10.1007/s11467-022-1199-5

RESEARCH ARTICLE

Computational exploration and screening of novel Janus MA₂Z₄ (M = Sc−Zn, Y−Ag, Hf−Au; A=Si, Ge; Z=N, P) monolayers and potential application as a photocatalyst

Weibin Zhang¹(

), Woochul Yang³, Yingkai Liu¹, Zhiyong Liu¹, Fuchun Zhang²(

)

¹. College of Physics and Electronics Information, Yunnan Key Laboratory of Opto-Electronic Information Technology, Key Laboratory of Advanced Technique & Preparation for Renewable Energy Materials-Ministry of Education, Yunnan Normal University, Kunming 650500, China
². College of Physics and Electronic Information, Yan’an University, Yan’an 716000, China
³. Department of Physics, Dongguk University, Seoul 04620, Republic of Korea

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Abstract

By high-throughput calculations, 13 thermally and environmentally stable Janus MA₂Z₄ monolayers were screened from 104 types of candidates. The 13 stable monolayers have very high charge carrier concentrations (×10¹⁵ cm⁻²), which are better than those of the well-known graphene and TaS₂. Because of their excellent conductivity, the 6 monolayers with band gaps less than 0.5 eV are identified as potential electrode materials for hydrogen evolution reaction applications. For potential applications as photoelectric or photocatalytic materials, bandgaps (E_g-HSE) higher than 0.5 eV remained, which resulted in 7 potential candidates. Based on optical absorption analysis in the visible-light range, H-HfSiGeP₄ and H-MoSiGeP₄ have higher absorption ability and optical conductivity, which is quite impressive for optoelectronic, solar cell device, and photocatalysis applications. Additionally, the transmittance coefficient of Janus MA₂Z₄ monolayers is approximately 70%−80% in the visible-light range, which implies that these monolayers show good light transmittance. For potential applications as photocatalysts, the redox potential and charge effective mass analysis indicate that H-HfSiGeP₄, H-MoSiGeP₄, T-ScSiGeN₄, and T-ZrSiGeN₄ are suitable photocatalysts for CO₂ reduction reactions. Using high-throughput identification, 13 types of new and stable Janus MA₂Z₄ monolayers were explored, and the basic properties and potential applications were investigated, which can reduce the time for experiments and provide basic data for the material genome initiative.

Keywords Janus MA₂Z₄ high-throughput identification charge carrier concentration electronic structure optical properties

Corresponding Author(s): Weibin Zhang,Fuchun Zhang

About author:

Tongcan Cui and Yizhe Hou contributed equally to this work.

Issue Date: 28 September 2022

Cite this article:

Weibin Zhang,Woochul Yang,Yingkai Liu, et al. Computational exploration and screening of novel Janus MA₂Z₄ (M = Sc−Zn, Y−Ag, Hf−Au; A=Si, Ge; Z=N, P) monolayers and potential application as a photocatalyst[J]. Front. Phys. , 2022, 17(6): 63509.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-022-1199-5
https://academic.hep.com.cn/fop/EN/Y2022/V17/I6/63509

Fig.1 Top and side views of the (a) H- and (b) T-phase structures of the Janus MA₂Z₄ monolayer. (c) Periodic table of the 3d, 4d and 5d transition metals (TM) in the work.

Fig.2 (a) Phonon band dispersion, (b) total energy and variation in temperature of H-MoSiGeN₄; (c) phonon band dispersion, (d) total energy and variation in temperature of T-ScSiGeN₄.

	E_g-PBE	E_g-HSE	Ф	VBM	CBM	$m e ?$	$m h ?$	D	$ε 1 (0)$	n (10¹⁵cm^?2)

H-ZnSiGeN₄	2.1	2.53	6.35	2.76	0.23	0.11	1.55	14.73	4.79	1.11
H-MoSiGeN₄	1.27	4.54	5.58	4.86	0.32	0.19	4.83	26.06	2.98	0.21
H-MoSiGeP₄	0.28	0.92	5.26	1.02	0.10	0.15	1.26	8.54	4.90	0.63
H-HfSiGeP₄	0.62	1.26	6.07	1.17	?0.09	0.19	0.73	3.87	4.38	1.81
H-WSiGeN₄	1.27	5.02	5.23	5.46	0.44	0.13	1.80	14.41	2.89	0.31
T-ScSiGeN₄	2.1	2.81	6.89	2.66	?0.15	0.12	0.39	3.23	3.35	0.33
T-ZrSiGeN₄	1.41	2.66	6.23	2.65	?0.01	0.26	0.55	2.12	2.53	2.33

Tab.1 Band gap (eV), work function (Ф, eV), valence band maximum (VBM), conduction band edge (CBM), electron/hole effective mass (

m e ?

m h ?

), static dielectric constant

ε r (0)

, and carrier concentration (n) of the 7 selected Janus MA₂Z₄ monolayers.

Fig.3 Band structures of (a) H-ZnSiGeN₄, (b) H-MoSiGeN₄, (c) H-MoSiGeP₄, (d) H-HfSiGeP₄, (e) H-WSiGeN₄, (f) T-ScSiGeN₄, and (g) T-ZrSiGeN₄. The Fermi level was set to 0.

Fig.4 Density of state of (a) H-MoSiGeN₄ and (b) T-ScSiGeN₄. The Fermi level was set to 0.

Tab.2 Band gap (eV), work function (Ф, eV), and carrier concentration (n) of the 6 Janus MA₂Z₄ monolayers with band gap values below 0.5 eV.

Fig.5 (a, b) are imaginary part of the dielectric functions of the Janus MA₂Z₄ monolayers (E_g-HSE higher than 0.5 eV); (c, d) are imaginary part of the dielectric functions of the Janus MA₂Z₄ monolayers (E_g-HSE lower than 0.5 eV).

Fig.6 (a, b) are optical absorption of the Janus MA₂Z₄ monolayers (E_g-HSE higher than 0.5 eV); (c, d) are optical absorption for the Janus MA₂Z₄ monolayers (E_g-HSE lower than 0.5 eV).

Fig.7 (a) Reflectivity [R(ω)], (b) refractivity index [n(ω)], and (c) energy loss [L(ω)] spectrum of the seven Janus MA₂Z₄ monolayers.

Fig.8 (a, b) are optical conductivity for the Janus MA₂Z₄ monolayers (E_g-HSE higher than 0.5 eV); (c, d) are optical conductivity for the Janus MA₂Z₄ monolayers (E_g-HSE lower than 0.5 eV).

Fig.9 (a, b) Transmittance spectra of Janus MA₂Z₄ monolayers.

Fig.10 Band alignments of the selected Janus MA₂Z₄ monolayers for the photocatalytic reduction of CO₂. The band edges are given with respect to the normal hydrogen electrode (NHE) potential (in volts).

Fig.11 Global reaction profiles for the CO₂RR on (a) H-HfSiGeP₄ and (b) T-ScSiGeN₄ (energy in eV).

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