The Study on Structural and Photoelectric Properties of Zincblende InGaN via First Principles Calculation

Abstract

In this paper, the structure and photoelectric characteristics of zincblende InxGa1−xN alloys are systematically calculated and analyzed based on the density functional theory, including the lattice constant, band structure, distribution of electronic states, dielectric function, and absorption coefficient. The calculation results show that with the increase in x, the lattice constants and the supercell volume increase, whereas the bandgap tends to decrease, and InxGa1−xN alloys are direct band gap semiconductor materials. In addition, the imaginary part of the dielectric function and the absorption coefficient are found to redshift with the increase in indium composition, expanding the absorption range of visible light. By analyzing the lattice constants, polarization characteristics, and photoelectric properties of the InxGa1−xN systems, it is observed that zincblende InxGa1−xN can be used as an alternative material to replace the channel layer of wurtzite InxGa1−xN heterojunction high electron mobility transistor (HEMT) devices to achieve the manufacture of HEMT devices with higher power and higher frequency. In addition, it also provides a theoretical reference for the practical application of InxGa1−xN systems in optoelectronic devices.

Significantly suppressed thermal transport by doping In and Al atoms in gallium nitride

“…Since the 1980s, GaN and its related III-V compounds have been widely used in optoelectronic devices. [6][7][8] Moreover, Indoped GaN is generally used as a quantum well material for visible light emitting devices (LEDs), [9][10][11][12] while Al-doped GaN is generally used as an electron blocking layer (EBL) material or a quantum well material for ultraviolet LEDs. [13][14][15][16] Thus, it is indispensable and meaningful to study the thermal conductivity of GaN, In-doped GaN, and Al-doped GaN, where the doping of In/Al atoms into GaN is expected to have a great effect on the thermal transport properties.…”

Compositional effects on structural, electronic, elastic, piezoelectric and dielectric properties of GaInN alloys: a first-principles study

“…Alongside comprehensive experimental studies on the basic properties, synthesis, and applications of GaInN alloys, [16][17][18][19][20] their electronic and optical properties have been theoretically examined, predominantly via density functional theory (DFT) calculations employing local or semilocal exchange-correlation functionals. [21][22][23][24][25][26] These include the still widely used local density approximation (LDA) and generalized gradient approximation (GGA). While LDA and GGA functionals reliably compute atomic relaxation and formation energies in semiconductors, their tendency to underestimate band gaps is well-recognized, stemming from the lack of a derivative discontinuity in the functional concerning electron numbers and the obscure physical interpretation of unoccupied orbitals in standard DFT functionals.…”

First-Principles Simulation—Nano-Theory

“…The first paper by Song et al [1] focuses on studying structural and photoelectric properties of zincblende InGaN alloys. Through Density Functional Theory (DFT) calculations, the authors discovered that an increased concentration of In atoms leads to a lower bandgap and a redshift in both the imaginary part of the dielectric function and the absorption coefficient, thus enhancing the absorption of visible light and providing theoretical evidence for applying this material in optoelectronic and photovoltaic devices.…”