Optoelectronic and photocatalytic properties of GaN, GeS and SiS monolayers and their vdW heterostructures

Abid, Aqsa1; Haneef, Muhammad1; Ali, Sajjad2; Dahshan, A.3,4

2022-02-01

10.1016/j.jpcs.2021.110433

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS   影响因子和分区

0022-3697

1879-2553

Using first principles calculations the optoelectronic and photocatalytic properties of GaN, GeS, SiS monolayers, and GaN-GeS/SiS, GeS-SiS van der Waals (vdW) heterostructures are studied for the first time. Initially, it is confirmed that all monolayers and their vdW heterostructures are stable in energy and phonon vibrations, respectively. GaN, GeS, and SiS monolayers are found an indirect energy gap semiconductor with energy gap values are 2.17, 2.25, 2.17 eV, respectively. Type-II band alignment has been observed in GaN-GeS/SiS and GeSSiS vdW heterostructures which represent application into photovoltaic and energy harvesting devices. Furthermore, charge transfer at the interface of GaN-GeS/SiS and GeS-SiS vdW heterostructures generates an inbuilt electric field which in turn pushing electrons and holes in opposite direction, this can avoid recombination of photogenerated electron-hole pairs. Charge carrier separation inside the materials is the prime criteria for optoelectronic and photocatalytic applications. Upgraded optical features of vdW heterostructures reveal their remarkable absorption of visible light which hold promise for future high-performance photocatalysts and optical devices. Moreover, the suitable band edge positions of GaN, GeS, SiS monolayers, and GaN-GeS/SiS, GeSSiS van der Waals (vdW) heterostructures relative to the standard electrode potentials at PH = 0, indicates that these materials can be used as a photocatalyst.

2D semiconductors Potential drop Dielectric function Energy harvesting devices Photocatalysts

SCI ; EI

英语

其他

deanship of scientific research at King Khalid University[RGP]

Chemistry ; Physics

Chemistry, Multidisciplinary ; Physics, Condensed Matter

WOS:000715831000006

PERGAMON-ELSEVIER SCIENCE LTD

20220211452501

Charge transfer ; Electric fields ; Energy gap ; Energy harvesting ; Gallium nitride ; Germanium compounds ; Heterojunctions ; III-V semiconductors ; Monolayers ; Photocatalytic activity ; Van der Waals forces ; Wide band gap semiconductors

Energy Conversion Issues:525.5 ; Electricity: Basic Concepts and Phenomena:701.1 ; Semiconducting Materials:712.1 ; Semiconductor Devices and Integrated Circuits:714.2 ; Physical Chemistry:801.4 ; Chemical Reactions:802.2 ; Mathematics:921 ; Atomic and Molecular Physics:931.3

PHYSICS

2-s2.0-85122536027

Web of Science

1.Hazara Univ, Dept Phys, Lab Theoret Phys, Mansehra, KP, Pakistan
2.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China
3.King Khalid Univ, Fac Sci, Dept Phys, POB 9004, Abha, Saudi Arabia
4.Port Said Univ, Fac Sci, Dept Phys, Port Said, Egypt

Abid, Aqsa,Haneef, Muhammad,Ali, Sajjad,et al. Optoelectronic and photocatalytic properties of GaN, GeS and SiS monolayers and their vdW heterostructures[J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS,2022,161.

Abid, Aqsa,Haneef, Muhammad,Ali, Sajjad,&Dahshan, A..(2022).Optoelectronic and photocatalytic properties of GaN, GeS and SiS monolayers and their vdW heterostructures.JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS,161.

Abid, Aqsa,et al."Optoelectronic and photocatalytic properties of GaN, GeS and SiS monolayers and their vdW heterostructures".JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 161(2022).