Cation Vacancy in Wide Bandgap III‐Nitrides as Single‐Photon Emitter: A First‐Principles Investigation

Abstract Ga2O3 is a wide bandgap semiconductor and an understanding of its bandgap tunability is required to broaden the potential range of Ga2O3 applications. In this study, the different bandgaps of α-Ga2O3 were calculated by performing first-principles calculations using the pseudopotential self-interaction correction method. The relationships between these bandgaps and the material's hydrostatic, uniaxial, and equibiaxial lattice strains were investigated. The direct and indirect bandgaps of strain-free α-Ga2O3 were 4.89 eV and 4.68 eV, respectively. These bandgap values changed linearly and negatively as a function of the hydrostatic strain. Under the uniaxial and equibiaxial strain conditions, the maximum bandgap appeared under application of a small compressive strain, and the bandgaps decreased symmetrically with increasing compressive and tensile strain around the maximum value.

Download Full-text

Insights from first principles molecular dynamics studies toward infrared multiple-photon and single-photon action spectroscopy: Case study of the proton-bound dimethyl ether dimer

The Journal of Chemical Physics ◽

10.1063/1.2903446 ◽

2008 ◽

Vol 128 (18) ◽

pp. 184308 ◽

Cited By ~ 46

Author(s):

Xiaohu Li ◽

David T. Moore ◽

Srinivasan S. Iyengar

Keyword(s):

Molecular Dynamics ◽

Dimethyl Ether ◽

First Principles ◽

Single Photon ◽

Action Spectroscopy ◽

First Principles Molecular Dynamics

Download Full-text

Impurity Doping in Mg(OH)2 for n-Type and p-Type Conductivity Control

Materials ◽

10.3390/ma13132972 ◽

2020 ◽

Vol 13 (13) ◽

pp. 2972

Author(s):

Masaya Ichimura

Keyword(s):

First Principles ◽

Energy Levels ◽

Wide Bandgap ◽

First Principles Calculations ◽

Substitutional Site ◽

Shallow Acceptor ◽

Impurity Doping ◽

Trivalent Cations ◽

Valence Control ◽

P Type

Magnesium hydroxide (Mg(OH)2) has a wide bandgap of about 5.7 eV and is usually considered an insulator. In this study, the energy levels of impurities introduced into Mg(OH)2 are predicted by first-principles calculations. A supercell of brucite Mg(OH)2 consisting of 135 atoms is used for the calculations, and an impurity atom is introduced either at the substitutional site replacing Mg or the interlayer site. The characteristics of impurity levels are predicted from density-of-states analysis for the charge-neutral cell. According to the results, possible shallow donors are trivalent cations at the substitutional site (e.g., Al and Fe) and cation atoms at the interlayer site (Cu, Ag, Na, and K). On the other hand, an interlayer F atom can be a shallow acceptor. Thus, valence control by impurity doping can turn Mg(OH)2 into a wide-gap semiconductor useful for electronics applications.

Download Full-text

Room-temperature single-photon emitters in titanium dioxide optical defects

Beilstein Journal of Nanotechnology ◽

10.3762/bjnano.9.100 ◽

2018 ◽

Vol 9 ◽

pp. 1085-1094 ◽

Cited By ~ 1

Author(s):

Kelvin Chung ◽

Yu H Leung ◽

Chap H To ◽

Aleksandra B Djurišić ◽

Snjezana Tomljenovic-Hanic

Keyword(s):

Titanium Dioxide ◽

Room Temperature ◽

Single Photon ◽

Photon Emission ◽

Wide Bandgap ◽

Single Photon Emission ◽

Correlation Data ◽

Single Photon Emitters ◽

First Time ◽

Photon Source

Fluorescence properties of crystallographic point defects within different morphologies of titanium dioxide were investigated. For the first time, room-temperature single-photon emission in titanium dioxide optical defects was discovered in thin films and commercial nanoparticles. Three-level defects were identified because the g (2) correlation data featured prominent shoulders around the antibunching dip. Stable and blinking photodynamics were observed for the single-photon emitters. These results reveal a new room-temperature single-photon source within a wide bandgap semiconductor.

Download Full-text

First-principles calculations of structural, electrical, and optical properties of ultra-wide bandgap (Al$$_x$$Ga$$_{1-x}$$)$$_2$$O$$_3$$ alloys

Journal of Materials Research ◽

10.1557/s43578-021-00371-7 ◽

2021 ◽

Author(s):

Joel B. Varley

Keyword(s):

Optical Properties ◽

First Principles ◽

Wide Bandgap ◽

First Principles Calculations ◽

Electrical And Optical Properties

Download Full-text

Structural stability of Cr-related defect complex in diamond for single photon sources: A first-principles study

Journal of Applied Physics ◽

10.1063/1.4794993 ◽

2013 ◽

Vol 113 (10) ◽

pp. 103516 ◽

Cited By ~ 3

Author(s):

Rong Liu ◽

Ren-Yu Tian ◽

Yu-Jun Zhao

Keyword(s):

Structural Stability ◽

First Principles ◽

Single Photon ◽

Defect Complex ◽

First Principles Study ◽

Photon Sources ◽

Related Defect

Download Full-text

Mechanical, electronic and optical properties of bulk and monolayer GeSe2

International Journal of Modern Physics B ◽

10.1142/s0217979220500344 ◽

2020 ◽

Vol 34 (06) ◽

pp. 2050034

Author(s):

Congcong Zeng ◽

Ru Zhang ◽

Liyuan Wu ◽

Qian Wang ◽

Xi Chen ◽

...

Keyword(s):

Optical Properties ◽

Optical Absorption ◽

First Principles ◽

Short Wave ◽

Wide Bandgap ◽

First Principles Calculations ◽

Electronic And Optical Properties ◽

Wave Region ◽

Bulk Structure ◽

Short Wave Region

[Formula: see text], a semiconductor with wide bandgap, has attracted wide attention due to its excellent workability in the short-wave region. Here, we reported the mechanical, electronic and optical properties of bulk and monolayer [Formula: see text] by using first-principles calculations. Our results show that both Young’s modulus and Poisson’s ratio of the monolayer [Formula: see text] exhibit anisotropic behaviors. From the bulk to the monolayer structure, the direct bandgap increases from 2.496 eV to 3.030 eV. Compared to the bulk structure, the monolayer [Formula: see text] exhibits the small average effective mass and significant anisotropy in optical absorption, indicating potential optoelectronic applications.

Download Full-text

Vacuum-ultraviolet photodetectors

PhotoniX ◽

10.1186/s43074-020-00022-w ◽

2020 ◽

Vol 1 (1) ◽

Author(s):

Lemin Jia ◽

Wei Zheng ◽

Feng Huang

Keyword(s):

High Performance ◽

Vacuum Ultraviolet ◽

Single Photon ◽

Wide Bandgap ◽

Dynamic Imaging ◽

Research Progress ◽

Single Photon Detection ◽

Photon Detection ◽

Bandgap Semiconductors ◽

Ultraviolet Photodetectors

Abstract High-performance vacuum-ultraviolet (VUV) photodetectors are of great significance to space science, radiation monitoring, electronic industry and basic science. Due to the absolute advantages in VUV selective response and radiation resistance, ultra-wide bandgap semiconductors such as diamond, BN and AlN attract wide interest from researchers, and thus the researches on VUV photodetectors based on these emerging semiconductor materials have made considerable progress in the past 20 years. This paper takes ultra-wide bandgap semiconductor filterless VUV photodetectors with different working mechanisms as the object and gives a systematic review in the aspects of figures of merit, performance evaluation methods and research progress. These miniaturized and easily-integrated photodetectors with low power consumption are expected to achieve efficient VUV dynamic imaging and single photon detection in the future.

Download Full-text