Similar to most semiconductors, low-dimensional GaN materials also have the problem of asymmetric doping, that is, it is quite difficult to form p-type conductivity compared to n-type conductivity. Here, we have discussed the geometry, structure, and electronic defect properties of a two-dimensional graphene-like gallium nitride (g-GaN) monolayer belonging to the group III-V compounds, doped with different elements (In, Mg, Zn) at the Ga site. Based on first principles calculations, we found that substituting Ga (low concentration impurities) with Mg would be a better choice for fabricating a p-type doping semiconductor under N-rich conditions, which is essential for understanding the properties of impurity defects and intrinsic defects in the g-GaN monolayer (using the "transfer to real state" model). Moreover, the g-GaN monolayer is dynamically stable and can remain stable even in high-temperature conditions. This research provides insight for increasing the hole concentration and preparing potential high-performance optoelectronic devices using low-dimensional GaN materials.
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http://dx.doi.org/10.1039/d1cp02904e | DOI Listing |
J Mol Model
April 2024
Department of Physics, Chaudhary Devi Lal University, Sirsa-125055 (Hry.), India.
Context: Two-dimensional (2D) nanoheterostructures of materials, integrating various phase or materials into a single nanosheet have stimulated large-scale research interest for designing novel two dimensional devices. In contemporary analysis present work, we examined the structural and electronic properties of the isolated 2D BN and GaN monolayers. We have investigated the structural stability and optoelectronic and photocatalytic response of the g-GaN/BN nanoheterostructure along with its response to strain.
View Article and Find Full Text PDFTwo-dimensional (2D) van der Waals (vdW) heterostructures are a new class of materials with highly tunable bandgap transition type, bandgap energy and band alignment. Herein, we have designed a novel 2D g-GaN/ScCO heterostructure as a potential solar-driven photocatalyst for the water splitting process and investigate its catalytic stability, interfacial interactions, and optical and electronic properties, as well as the effects of applying an electric field and biaxial strain using first-principles calculation. The calculated lattice mismatch and binding energy showed that g-GaN and ScCO are in contact and may form a stable vdW heterostructure.
View Article and Find Full Text PDFPhys Chem Chem Phys
September 2021
School of Materials and Energy, Guangdong University of Technology, Guangzhou 510006, China.
J Mol Graph Model
May 2021
Department of Physics, College of Sciences, Shiraz University, Shiraz, 71946-84795, Iran; Institute of Nanotechnology, Shiraz University, Shiraz, 71454, Iran. Electronic address:
Electronic, magnetic and optical properties of Te doped g-GaN monolayer, before and after adsorbing the dimethylmercury molecule, (CH)Hg, were studied by DFT approach. Our calculations show that, unlike pure g-GaN monolayer, the g-GaN + Te is n-type, in which the previous gap (2.16 eV) changes to the spin gaps of 1.
View Article and Find Full Text PDFPhys Chem Chem Phys
September 2020
Department of Physics, Abbottabad Uniersity of Science and Technology, Abbottabad 22010, Pakistan.
The geometric structure, electronic, optical and photocatalytic properties of MSSe-g-GaN (M = Mo, W) van der Waals (vdW) heterostructures are investigated by performing first-principles calculations. We find that the MoSSe-g-GaN heterostructure exhibits type-II band alignment for all stacking patterns. While the WSSe-g-GaN heterostructure forms the type-II or type-I band alignment for the stacking model-I or model II, respectively.
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