Сибирский федеральный университет

Тип публикации: статья из журнала

Год издания: 2020

Идентификатор DOI: 10.1021/acs.jpclett.0c02788

Аннотация: We introduce a new family of 2D materials with unique structure and optoelectronic properties, namely, single-layer gold(I) halides (AuHals). We propose their stability as well as structural, electronic, and optical properties using first-principles calculations. The cleavage energy is found to be similar to that of graphene from graphite, indicating the possibility for mechanical exfoliation. We show that AuHals are stable and have tunable direct (AuBr) and indirect (AuI) band gaps depending on the number of layers. We discuss the possible origin of the giant spin-orbit coupling (SOC) induced conduction band splitting in terms of orbital-decomposed band structure to guide future investigations on the design of materials with highly effective SOC. Exceptionally high excitonic binding energy, high hole mobility, and tunable band gaps indicate that AuHals are promising candidates for optoelectronic devices with excellent performance.

Журнал: JOURNAL OF PHYSICAL CHEMISTRY LETTERS

Выпуск журнала: Vol. 11, Is. 22

Номера страниц: 9759-9765

ISSN журнала: 19487185

Место издания: WASHINGTON

Издатель: AMER CHEMICAL SOC

• Kuklin Artem (Uppsala Univ, Dept Phys & Astron, SE-75120 Uppsala, Sweden; Siberian Fed Univ, Div Sci & Innovat, Krasnoyarsk 660041, Russia)
• Gao Lingfeng (Shenzhen Univ, Inst Microscale Optoelect,Shenzhen Key Lab Micron, Collaborat Innovat Ctr Optoelect Sci & Technol,Co, Key Lab Optoelect Devices & Syst,Minist Educ & Gu, Shenzhen 518060, Peoples R China)
• Zhang Han (Shenzhen Univ, Inst Microscale Optoelect,Shenzhen Key Lab Micron, Collaborat Innovat Ctr Optoelect Sci & Technol,Co, Key Lab Optoelect Devices & Syst,Minist Educ & Gu, Shenzhen 518060, Peoples R China)
• Agren Hans (Uppsala Univ, Dept Phys & Astron, SE-75120 Uppsala, Sweden; Henan Univ, Coll Chem & Chem Engn, Kaifeng 475004, Henan, Peoples R China; Tomsk State Univ, Tomsk, Russia)

• Web of Science Core Collection
• Scopus