Electronic structures of Zn1-xGaxO1-xNx and band offsets of ZnO/Zn1-xGaxO1-xNx heterojunction across the entire concentration range from first principles

2021 ◽  
Author(s):  
Tianjiao Li ◽  
Xiaojie Liu ◽  
Yin Wang ◽  
Ronggen Cao ◽  
Haitao Yin
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Band Gaps ◽  
Entire Concentration Range ◽  
Band Offsets ◽  
Optoelectronics Devices

Band offsets at the heterointerfaces play a key role in defining the functionality of optoelectronics devices. In this work, the band gaps of wurtzite Zn1-xGaxO1-xNx alloys and the band offsets...

First-principles study on the geometry and electronic structures of IIIA atoms doped α-Al2O3:VO

2014 ◽  
Vol 92 (10) ◽  
pp. 1135-1140 ◽  
Author(s):  
L. Ao ◽  
J.L. Nie ◽  
X. Xiang ◽  
X.T. Zu ◽  
J. Huang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Oxygen Vacancy ◽  
Electronic Property ◽  
First Principles ◽  
Electronic Structures ◽  
Band Gaps ◽  
First Principles Calculations ◽  
Hexagonal Symmetry ◽  
Α Al2o3 ◽  
Metal Doped

We investigate the geometry and electronic structures of α-Al2O3:VO + AlX systems based on first-principles calculations where VO represents one oxygen vacancy and AlX stands for IIIA atoms (B, Ga, In, and Tl) substituting of one Al atom. It is found that all the aluminates maintain the hexagonal symmetry as the pure α-Al2O3 structure and the lattice parameters a, b, and c are expanded with the increase of the IIIA atoms radius. The electronic property analysis indicates that the band gaps are considerably reduced and the reductions are also related to the radius of doping atoms. But unlike the situation of transition metal doped α-Al2O3 the decreases of the band gap are not due to the spreading of d states, but are mainly owing to the ns states at the bottom of the conduction band.

Research on electronic structures and optical properties of zinc-blende aluminum nitride doped with transition metals from first-principles

2018 ◽  
Vol 32 (19) ◽  
pp. 1850220
Author(s):  
Xuefeng Lu ◽  
Tingting Zhao ◽  
Junqiang Ren ◽  
Xin Guo ◽  
Xiaobin Yan ◽  
...  
Keyword(s):  
Optical Properties ◽  
Transition Metals ◽  
Aluminum Nitride ◽  
First Principles ◽  
Electronic Structures ◽  
Band Gaps ◽  
Microelectronic Devices ◽  
Zinc Blende ◽  
Reflectivity Spectra ◽  
Scope Of Application

Electronic structures and optical properties of zinc-blende aluminum nitride doped with transition metals are investigated. Lu-doped system possesses the most considerate stability with the lowest formation energy of −9.033 eV compared to others. Band structures of systems are introduced to investigate a more excellent semiconductor capacity for Re-doped system with a band gap [Formula: see text] of 0.689 eV, with others having band gaps of 2.120, 2.159, 1.806, 1.837 and 0.879 eV, respectively, much smaller than that of pristine one, 3.113 eV. Moreover, absorption spectra curve reaches the lowest peak of [Formula: see text] for Os-doped system; simultaneously, the system exhibits a relatively negative reflectivity spectra and dielectric loss of 5.620 eV that are extensively expected in solar cell industry, predicting its broad scope of application prospects in photoelectric and microelectronic devices.

Electronic structures of anatase (TiO2)1−x(TaON)x solid solutions: a first-principles study

2015 ◽  
Vol 17 (27) ◽  
pp. 17980-17988 ◽  
Author(s):  
Wenqiang Dang ◽  
Hungru Chen ◽  
Naoto Umezawa ◽  
Junying Zhang
Keyword(s):  
Crystal Structure ◽  
Solid Solutions ◽  
First Principles ◽  
Electronic Structures ◽  
Anatase Tio2 ◽  
Band Gaps ◽  
High Concentration ◽  
First Principles Study

Solid solutions (TiO2)1−x(TaON)x (0 ≤ x ≤ 1) within an anatase crystal structure have substantially narrower band gaps than pristine TiO2. Incorporation of high-concentration N by the strategy of introducing Ta along with N for the sake of carrier compensation is promising to overcome the difficulty in N-doped TiO2.

scholarly journals First Principles Study in the Electronic Structures and Optical Properties of Chalcogenide-doped AgInS2

2021 ◽  
Author(s):  
Worasak Sukkabot
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Narrow Band ◽  
Theoretical Work ◽  
Band Gaps ◽  
Generalized Gradient ◽  
Natural Properties ◽  
Se Doping ◽  
Formation Energies

Abstract The Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) is adopted to simulate the electronic structures and optical properties of AgInS2 semiconductors with S substitution by chalcogenides. The chalcogenide-doped AgInS2 semiconductor can be synthesized at the normal conditions due to the formation energies. O and Se doping in AgInS2 remain the semiconductor with the narrow band gaps, while Te doping converts semiconductor to metal. In the presence of the impurities, the contributions from p states of chalcogenides are involved, accountable for the reduction of the band gaps. Using the reflectivity and absorption coefficients, the optical properties with extensive absorption range and low reflectivity are attained by incorporating AgInS2 semiconductors with chalcogenides. Finally, this theoretical work launches a broader understanding of the absorber materials and also predicts the natural properties as the alternative for the solar cell applications.

First-principles study on band gaps and transport properties of van der Waals WSe2/WTe2 heterostructure

2021 ◽  
Vol 76 (4) ◽  
pp. 361-370
Author(s):  
Yan Luo ◽  
Wang-Li Tao ◽  
Cui-E. Hu ◽  
Yan Cheng ◽  
Guang-Fu Ji
Keyword(s):  
Transition Metal ◽  
Transport Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Transport Theory ◽  
Van Der Waals ◽  
Band Gaps ◽  
Boltzmann Transport ◽  
Band Structures ◽  
Boltzmann Transport Theory

Abstract Transition metal disulfides (TMDCs) have attracted extensive attention in recent years for their novel physical and chemical properties. Based on the first-principles calculations together with semi-classical Boltzmann transport theory, we explored the electronic structures and transport properties of van der Waals WSe2/WTe2 heterostructure. WSe2/WTe2 heterostructure has distinctive hexagon structure and isotropic thermal transport properties. To prove the accuracy of band structure, both Perdew–Burke–Eruzerhof (PBE) and Heyd–Scuseria–Ernzerhof (HSE06) have been used to calculate the band structures. We simulated the band structures under uniaxial and biaxial strains from −8% to +8% and found that all band gaps calculated by HSE06 are larger than results calculated by PBE. More importantly, it was found that when the biaxial strain reaches ±8%, it undergone semiconductor to metal and the dynamic stabilities of WSe2/WTe2 heterostructure have been predicted at the same time. We calculated the mobilities of electrons and holes and found that the mobility of holes is larger than that of electrons. The obtained lattice thermal conductivity (LTC) of WSe2/WTe2 heterostructure at room temperature (70.694 W/mK) is significantly higher than other transition metal tellurium and transition metal selenium, such as PdSe2 (2.91 W/mK) and PdTe2 (1.42 W/mK) monolayers. Our works further enrich studies on the strain dependence of electronic structures and predicted high LTC of WSe2/WTe2 heterostructure, which provide the theoretical basis for experiments in the future.

scholarly journals Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3058-3070
Author(s):  
Yu Zhou ◽  
Lan-Ting Shi ◽  
A-Kun Liang ◽  
Zhao-Yi Zeng ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Pressure Range ◽  
Mechanical Stability ◽  
First Principles Study

The structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) are studied in the pressure range of 0 to 100 GPa by first principles.

Magnetism and electronic structures of bismuth (stannum) films at the CrI3 (CrBr3) interface

2021 ◽  
Vol 23 (7) ◽  
pp. 4255-4261
Author(s):  
Li Chen ◽  
Chuan Jiang ◽  
Maoyou Yang ◽  
Tao Hu ◽  
Yan Meng ◽  
...  
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations

From first-principles calculations, the magnetism and electronic structures of bilayer bismuth (stannum) films at the monolayer CrI3 (CrBr3) interface are studied.

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