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 gПоказать полностьюraphite, 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