The first principle calculation of improving p-type characteristics of BxAl1-xN

AbstractAlN is one of the third-generation semiconductor materials with wide application prospects due to its 6.2 eV band gap. In the application of semiconductor deep ultraviolet lasers, progress is slow due to the difficulty in obtaining p-type AlN with good performance. In this paper, the commonly used way of Mg directly as AlN dopant is abandoned, the inhibition effect of the B component on self-compensation of AlN crystal was studied. The improvement of self-compensation performance of AlN crystal by B component is studied by first principles calculation. The results show that the addition of B component can increase the hole concentration of AlN, which is conducive to the formation of p-type AlN.

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The first principle calculation of improving p-type characteristics of BXAl1-xN

10.21203/rs.3.rs-379939/v1 ◽

2021 ◽

Author(s):

Zhengqian Lu ◽

Fang Wang ◽

Yuhuai Liu

Keyword(s):

First Principles ◽

Semiconductor Materials ◽

First Principle ◽

First Principles Calculations ◽

Principle Calculation ◽

First Principle Calculation ◽

The Third ◽

Deep Ultraviolet ◽

P Type ◽

Application Prospects

Abstract AlN is one of the third-generation semiconductor materials with wide application prospects due to its 6.2eV band gap. In the application of semiconductor deep ultraviolet lasers, progress is slow due to the difficulty in obtaining p-type AlN with good performance. In this paper, the commonly used Mg dopants are abandoned, and the research on BAlN alloys is replaced. The improvement of the p-type properties of AlN crystals by B composition is studied by first-principles calculations. The results show that the addition of B composition can significantly inhibit the intrinsic n-type performance of AlN, which is beneficial to the formation of p-type AlN. At the same time, it has been found that when the composition of B reaches 19.5%, the BAlN compound semiconductor changes from n-type characteristics to p-type characteristics. PACS: 61.72.uj, 71.55.Eq, 73.61.Ey

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Regulation of Hole Concentration and Mobility and First-Principle Analysis of Mg-Doping in InGaN Grown by MOCVD

Materials ◽

10.3390/ma14185339 ◽

2021 ◽

Vol 14 (18) ◽

pp. 5339

Author(s):

Lian Zhang ◽

Rong Wang ◽

Zhe Liu ◽

Zhe Cheng ◽

Xiaodong Tong ◽

...

Keyword(s):

First Principles ◽

Metalorganic Chemical Vapor Deposition ◽

Hole Concentration ◽

Chemical Vapor ◽

Hole Mobility ◽

Nitrogen Vacancy ◽

First Principle ◽

Mg Doping ◽

Limiting Condition ◽

P Type

This work studied the regulation of hole concentration and mobility in p-InGaN layers grown by metalorganic chemical vapor deposition (MOCVD) under an N-rich environment. By adjusting the growth temperature, the hole concentration can be controlled between 6 × 1017/cm3 and 3 × 1019/cm3 with adjustable hole mobility from 3 to 16 cm2/V.s. These p-InGaN layers can meet different requirements of devices for hole concentration and mobility. First-principles defect calculations indicate that the p-type doping of InGaN at the N-rich limiting condition mainly originated from Mg substituting In (MgIn). In contrast with the compensation of nitrogen vacancy in p-type InGaN grown in a Ga-rich environment, the holes in p-type InGaN grown in an N-rich environment were mainly compensated by interstitial Mg (Mgi), which has very low formation energy.

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Nb-C Alloyed Layer Prepared on TiAl Alloys by Plasma Treatments and its First-Principles Investigation

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.399-401.1903 ◽

2011 ◽

Vol 399-401 ◽

pp. 1903-1908

Author(s):

Xiao Ping Liu ◽

Pei Lin Ce ◽

Zhen Xia Wang ◽

Zhi Yong He

Keyword(s):

First Principles ◽

First Principle ◽

Alloyed Layer ◽

Tial Alloys ◽

Principle Calculation ◽

First Principle Calculation ◽

Forming Mechanism ◽

Plasma Treatments ◽

Depth Increase ◽

Nb Alloying

A Nb-C alloyed layer formed on TiAl by plasma Nb alloying followed by carburization was investigated. The alloyed layer was characterized using SEM, TEM, XRD and GDS. Effects of Nb alloying and the carburizing atmosphere on microstructure of Nb-C alloyed layers were analyzed. The forming mechanism of the Nb-C alloyed layer was verified using first-principle calculation. The results reveal that the Nb-C alloyed layer is composed of NbC and Nb2C. An addition of niobium in TiAl accelerates the diffusion of carbon atoms in the Nb-alloyed layer, leading to a thicker alloyed layer with higher carbon content. The carbon concentration and diffusing depth increase with methane gas. First-principle calculation shows that the forming energy of Nb-C duplex-treated TiAl is lower than those of single carburized TiAl and Nb-alloyed TiAl.

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First Principles Study on Structural and Electronic Properties of LiFeSO4F Cathode Material for Lithium Ion Batteries

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.1107.508 ◽

2015 ◽

Vol 1107 ◽

pp. 508-513 ◽

Cited By ~ 3

Author(s):

Fadhlul Wafi Badrudin ◽

Mohd Sazwan Affendi Rasiman ◽

M.F.M. Taib ◽

Nur Hafiz Hussin ◽

Oskar Hasdinor Hassan ◽

...

Keyword(s):

Lithium Ion Batteries ◽

Cathode Materials ◽

First Principles ◽

Bond Order ◽

Lithium Ion ◽

First Principle ◽

Principle Calculation ◽

First Principle Calculation ◽

Structural And Electronic Properties ◽

Electronic And Structural Properties

One of the fluorosulphate family cathode materials viz. LiFeSO4F is investigated by means of first principle calculation. The effects of lithium extraction on the electronic and structural properties in lithiated and delithiated phases were studied. It can be noted that the iono-covalency particularly in the M-X bond (M=transition metal, X= ligand) has played an important role to determine the redox potential instead of electronegativity. Therefore, the bond length (BL) and bond order (BO) are calculated to depict the ionic and covalent characters of the materials.

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The dependence of elastic properties of Cr2AC(A = Al, Ge) compounds on pressure by First-principle calculation

International Journal of Modern Physics B ◽

10.1142/s0217979218503174 ◽

2018 ◽

Vol 32 (28) ◽

pp. 1850317 ◽

Cited By ~ 2

Author(s):

Ya Ping Shao ◽

Weidong Ling ◽

JiZheng Duan ◽

Yang Yang ◽

Xin Jiang ◽

...

Keyword(s):

First Principles ◽

Mechanical Stability ◽

Extreme Environments ◽

First Principle ◽

Max Phases ◽

Compression Behavior ◽

Principle Calculation ◽

First Principle Calculation ◽

Shear Moduli ◽

Young’S Moduli

MAX phases captured attention ever since they were synthesized. They are suited for different applications, especially in high-temperature and extreme environments. So knowledge of mechanical properties is essential for our applications of MAX phases in different situations. Cr2AC (A = Al, Ge) compounds belong to M2AX phases. But, few of their physical properties have been studied. This work demonstrated the compression behavior of Cr2AC (A = Al, Ge) by first-principles method. The elastic constants were calculated in the range of 0–50 GPa, it is shown that they satisfy the requirement of mechanical stability. The values of bulk moduli, shear moduli, Young’s moduli, Possion’s ratio and Lame’s constant were calculated. We also studied brittleness/ductility of Cr2AC(A = Al, Ge). For the more, we studied the dependence of a/a0, c/c0 and bulk moduli on the pressure below 50 GPa. In the end, we calculated the Mulliken bond overlap and theoretical hardness. We also discussed the bonding and antibonding.

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Co-doping of magnesium with indium in nitrides: first principle calculation and experiment

RSC Advances ◽

10.1039/c5ra24642c ◽

2016 ◽

Vol 6 (6) ◽

pp. 5111-5115 ◽

Cited By ~ 9

Author(s):

Zhiqiang Liu ◽

Binglei Fu ◽

Xiaoyan Yi ◽

Guodong Yuan ◽

Junxi Wang ◽

...

Keyword(s):

Valence Band ◽

Valence Band Maximum ◽

First Principle ◽

Principle Calculation ◽

First Principle Calculation ◽

Band Maximum ◽

Co Doping ◽

P Type

The valence band maximum could be modified by specific states coupling, thus improving the p-type dopability in In–Mg co-doping GaN.

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Computational Revolutions in Lattice Thermal Conductivity

Solid State Phenomena ◽

10.4028/www.scientific.net/ssp.324.181 ◽

2021 ◽

Vol 324 ◽

pp. 181-187

Author(s):

Lahiruni Isurika Ranasinghe ◽

Chung Hao Hsu

Keyword(s):

Thermal Conductivity ◽

Lattice Dynamics ◽

Lattice Thermal Conductivity ◽

Computational Approach ◽

Semiconductor Materials ◽

First Principle ◽

Boltzmann Transport ◽

Semiconducting Materials ◽

Principle Calculation ◽

First Principle Calculation

Understanding and controlling the phonon, the dominant heat carrier of semiconductor materials, is essential to developing a wide variety of applications. This article studies the theoretical and computational approach of the calculation of lattice thermal conductivity of semiconducting materials. Despite having different methods to calculate the lattice thermal conductivity, first-principle estimates predict more accurately in most applications. This motivates to present the descriptive explanation on first-principle calculation with the combination of lattice dynamics and Boltzmann transport equation. Finally, we summarized an overview of the recent achievements and opportunities.

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First-Principle Study on p-n Control of PEDOT-Based Thermoelectric Materials by PTSA Doping

Polymers ◽

10.3390/polym13203518 ◽

2021 ◽

Vol 13 (20) ◽

pp. 3518

Author(s):

Hideki Arimatsu ◽

Yuki Osada ◽

Ryo Takagi ◽

Takuya Fujima

Keyword(s):

Thermoelectric Properties ◽

Thermoelectric Material ◽

Electromotive Force ◽

First Principle ◽

Density Of State ◽

Large Power ◽

Thermal Electromotive Force ◽

Principle Calculation ◽

First Principle Calculation ◽

P Type

PEDOT:Tos, a PSS-free PEDOT-based material, is a promising possible organic thermoelectric material for a practical conversion module because the material reportedly has a large power factor. However, since PEDOT:Tos is mainly reported to be a p-type thermoelectric material, the development of PSS-free PEDOT with n-type thermoelectric properties is desirable. Thus, in order to search for PSS-free PEDOT with n-type thermoelectric properties, we investigated the doping concentration of PTSA dependence of the thermoelectric property using the first-principle calculation. The band structure and the density of state indicated that the n-type thermal electromotive force was attributed to the electrons’ large effective mass. Such electrons were produced thanks to the binding of the dopant PTSA to the benzene ring. The contribution of the electron to the Seebeck coefficient increased with increasing PTSA doping concentrations.

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Investigation of Fe2+-incorporating organic–inorganic hybrid perovskites from first principles and experiments

RSC Advances ◽

10.1039/c7ra11514h ◽

2017 ◽

Vol 7 (86) ◽

pp. 54586-54593 ◽

Cited By ~ 10

Author(s):

Long Zhou ◽

Jingjing Chang ◽

Zhenhua Lin ◽

Chunfu Zhang ◽

Dazheng Chen ◽

...

Keyword(s):

Optical Properties ◽

First Principles ◽

First Principle ◽

Principle Calculation ◽

Inorganic Hybrid ◽

First Principle Calculation

The structural, electronic, magnetic and optical properties of the perovskite CH3NH3(Pb:Fe)I3have been systematically studied by using the first-principle calculation.

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