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Chemical functionalization of SnAs monolayer: a first-principles study of SnAsX (X = Cl, Br, and I) monolayers

Vi Faculty of Basic Sciences, University of Medicine and Pharmacy, Hue University, Hue, 530000, Viet Nam|
Nguyen N. (24471154800) | Chuong V. (57213860707); Hieu Department of Materials Science and Engineering, Le Quy Don Technical University, Ha Noi, 100000, Viet Nam| Huynh V. (38562032300); Nguyen Division of Theoretical Physics, Dong Thap University, Cao Lanh, 870000, Viet Nam| Bui D. (36634416600); Phuc Faculty of Physics, University of Education, Hue University, Hue, 530000, Viet Nam| Cuong Q. (57219268003); Hoi Faculty of Natural Sciences, Duy Tan University, Da Nang, 550000, Viet Nam| Vo T. T. (36919492200); Nguyen Institute of Research and Development, Duy Tan University, Da Nang, 550000, Viet Nam|

Journal of Physics D: Applied Physics Số 50, năm 2022 (Tập 55, trang -)

ISSN: 223727

ISSN: 223727

DOI: 10.1088/1361-6463/ac9e07

Tài liệu thuộc danh mục:

Article

English

Từ khóa: Calculations; Carrier mobility; Chlorine compounds; Density functional theory; Electric fields; Electronic properties; Energy gap; Sulfur compounds; Tin compounds; Chemical functionalization; Density-functional-theory; Electronic carriers; Electronic characteristics; First principle calculations; First-principle study; Functionalized; Mechanically stable; Two-dimensional; Two-dimensional materials; Monolayers
Tóm tắt tiếng anh
Chemical functionalization is one of the effective methods to tune the electronic properties of two-dimensional (2D) nanostructures. In this paper, we study the structural, electronic properties, and carrier mobilities of 2D SnAs monolayer functionalized by chlorine, bromine, and iodine, namely SnAsX (X = Cl, Br, and I), by means of density functional theory. The obtained results show that the 2D SnAsX are energetically, dynamically, and mechanically stable. While the 2D pristine SnAs monolayer exhibits metallic characteristics, SnAsX monolayers are direct semiconductors with direct band gaps. The influence of spin-orbit coupling on the electronic characteristics of SnAsX is significant, especially in the case of SnAsI monolayer. The direct-indirect gap transitions are found in all three SnAsX monolayers when the biaxial strain is applied. Meanwhile, the effects of external electric fields on the electronic characteristics of SnAsX are insignificant. Our calculated results indicate that SnAsX monolayers have very high electron mobility and their transport characteristics are directionally isotropic along the investigated transport directions. � 2022 IOP Publishing Ltd.

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