Puckered Penta-like PdPX (X = O, S, Te) Semiconducting Nanosheets: First-Principles Study of the Mechanical, Electro-Optical, and Photocatalytic Properties

被引：76

作者：

Bafekry, Asadollah ^{[7
]}

Fadlallah, Mohamed M. ^{[1
]}

Faraji, Mehrdad ^{[2
]}

Hieu, Nguyen N. ^{[3
]}

Jappor, Hamad R. ^{[4
]}

Stampfl, Catherine ^{[5
]}

Ang, Yee Sin ^{[6
]}

Ghergherehchi, Mitra ^{[8
]}

机构：

[1] Benha Univ, Fac Sci, Dept Phys, Banha 13518, Egypt

[2] TOBB Univ Econ & Technol, Micro & Nanotechnol Grad Program, TR-06560 Ankara, Turkey

[3] Duy Tan Univ, Inst Res & Dev, Da Nang 550000, Vietnam

[4] Univ Babylon, Coll Educ Pure Sci, Dept Phys, Hilla 00000, Iraq

[5] Univ Sydney, Sch Phys, Camperdown, NSW 2006, Australia

[6] Singapore Univ Technol & Design, Sci Math & Technol SMT Cluster, Singapore 487372, Singapore

[7] Univ Guilan, Dept Phys, Rasht 413351914, Iran

[8] Sungkyunkwan Univ, Dept Elect & Comp Engn, Suwon 16419, South Korea

来源：

ACS APPLIED MATERIALS & INTERFACES | 2022年 / 14卷 / 18期

关键词：

puckered penta-like structures; PdPX; (X; O; S Te) nanosheets; first-principles study; electro-optical properties; photocatalytic properties; ELECTRONIC-PROPERTIES; MONOLAYER; PALLADIUM; LAYERS;

D O I：

10.1021/acsami.1c23988

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

The atomic, electronic, optical, and mechanical properties of penta-like two-dimensional PdPX (X = O, S, Te) nanosheets have been systematically investigated using density functional theory calculations. All three PdPX nanosheets exhibit dynamic and mechanical stability on the basis of an analysis of phonon dispersions and the Born criteria, respectively. The PdPX monolayers are found to be brittle structures. Our calculations demonstrate that the PdPX nanosheets exhibit semiconducting characteristics with indirect band gaps of 0.93 (1.99), 1.34 (2.11), and 0.74 (1.51) eV for X = O, S, Te, respectively, using the PBE (HSE06) functional, where PdPTe is the best material for visible-light photocatalytic water splitting. Our findings give important basic characteristics of penta-like two-dimensional PdPX materials and should motivate further theoretical and experimental investigations of these interesting materials.

引用

页码：21577 / 21584

页数：8

共 51 条

[21] First-principles study of structural and electronic properties of C14-type Laves phase Al2Zr and Al2Hf [J].