Journal
ACS APPLIED MATERIALS & INTERFACES
Volume 11, Issue 41, Pages 37901-37907Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsami.9b14920
Keywords
photovoltaic; first-principles calculations; photocurrent; absorbance coefficient; carrier recombination; solar conversion efficiency
Funding
- National Natural Science Foundation of China [11804190]
- Shandong Provincial Natural Science Foundation of China [ZR2019QA011, ZR2019MEM013]
- Qilu Young Scholar Program of Shandong University
- Youth Science and Technology Talents Enrollment Project of Shandong Province
- Taishan Scholar Program of Shandong Province
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Currently, atomically thin materials with high photovoltaic performance are urgently needed for applications in solar cells. Herein, by using first-principles calculations, we propose an excellent two-dimensional photovoltaic material, monolayer HfTeSe4, which can be exfoliated feasibly from its layered bulk. It behaves in the semiconductor character with a moderate direct gap of 1.48 eV and exhibits remarkable absorbance coefficient of similar to 10(5) cm(-1) in the visible light region. Meanwhile, monolayer HfTeSe4 shows ultrahigh photo current and a long carrier recombination lifetime. Also, strain engineering can further modulate the recombination time of carriers. Moreover, the heterostructure between HfTeSe4 and Bi2WO6 is proposed as potential solar cells with the solar conversion efficiency up to similar to 20.8%. These extraordinary properties combined with its experimental feasibility makes monolayer HfTeSe4 particularly promising for photovoltaic device applications.
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