Intercalated Architecture of the Ca₂A₂Z₅ Monolayer with High Electron Mobilities and High Power Conversion Efficiencies

Yao, Ying1; Yang, Qiyao2; Li, Xu1; Cao, Juexian1,3; Xu, Wangping1,3

2024-09-01

10.1021/acsami.4c11240

ACS APPLIED MATERIALS & INTERFACES   影响因子和分区

1944-8244

1944-8252

The exploration of novel two-dimensional (2D) materials with a direct band gap and high mobility has attracted huge attention due to their potential application in electronic and optoelectronic devices. Here, we propose a feasible way to construct multiatomic monolayer Ca(2)A(2)Z(5) (A = Al and Ga and Z = S, Se, and Te) by first-principles calculations. Our results indicated that the energies of alpha(1)-phase Ca(2)A(2)Z(5) are slightly lower than those of experimentally synthesized alpha(3)-phase-like Ca(2)A(2)Z(5) monolayers with excellent structural stability. Moreover, the alpha(1)- and alpha(3)-phase Ca(2)A(2)Z(5) monolayers possess not only direct band gaps but also high electron mobilities (up to similar to 10(3) cm(2) V-1 s(-1)), demonstrating an intriguing range of visible light absorption. Importantly, alpha(1)- and alpha(3)-phase Ca2Ga2Se5 monolayers are good donor materials, and the corresponding Ca2Ga2Se5/ZrSe2 type-II heterostructures exhibit desirable power conversion efficiencies of 22.4% and 22.9%, respectively. Our findings provide a feasible way to explore new 2D materials and offer several Ca(2)A(2)Z(5) candidate monolayers for the application of high-performance solar cells.

2D materials direct band gaps carrier mobility solar cells first-principles calculations

SCI

英语

其他

National Natural Science Foundation of China[12204398] ; National Key Research and Development Program of China["2020YFA0714703","2022YFC2205003"] ; Department of Science and Technology of Hunan Province[2023JJ40617] ; Technology Innovation Program of Hunan Province["2022RC3027","2021RC5007","2021RC5008"]

Science & Technology - Other Topics ; Materials Science

Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary

WOS:001313791500001

AMER CHEMICAL SOC

Web of Science

1.Xiangtan Univ, Hunan Inst Adv Sensing & Informat Technol, Xiangtan 411105, Hunan, Peoples R China
2.Southern Univ Sci & Technol, Ctr Computat Sci & Engn, Shenzhen 518055, Guangdong, Peoples R China
3.Xiangtan Univ, Hunan Prov Key Lab Smart Carbon Mat & Adv Sensing, Xiangtan 411105, Hunan, Peoples R China

Yao, Ying,Yang, Qiyao,Li, Xu,et al. Intercalated Architecture of the Ca₂A₂Z₅ Monolayer with High Electron Mobilities and High Power Conversion Efficiencies[J]. ACS APPLIED MATERIALS & INTERFACES,2024.

Yao, Ying,Yang, Qiyao,Li, Xu,Cao, Juexian,&Xu, Wangping.(2024).Intercalated Architecture of the Ca₂A₂Z₅ Monolayer with High Electron Mobilities and High Power Conversion Efficiencies.ACS APPLIED MATERIALS & INTERFACES.

Yao, Ying,et al."Intercalated Architecture of the Ca₂A₂Z₅ Monolayer with High Electron Mobilities and High Power Conversion Efficiencies".ACS APPLIED MATERIALS & INTERFACES (2024).