Chemical doping of the SnSe monolayer: a first-principle calculation

2019 ◽  
Vol 21 (27) ◽  
pp. 14629-14637 ◽  
Author(s):  
Tao Zhou ◽  
Jinyan Du ◽  
Chang Wang ◽  
Yucheng Huang
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Chemical Doping ◽  
First Principle ◽  
First Principles Calculations ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Effect Of Doping

First-principles calculations were used to investigate the effect of doping on the electronic, magnetic and optical properties of the SnSe monolayer.

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

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

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

RSC Advances ◽  
2017 ◽  
Vol 7 (86) ◽  
pp. 54586-54593 ◽  
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.

First Principle Calculation of Electronic Structure and Optical Properties of ZnNb2-xTaxO6 (x=0-2.0)

2020 ◽  
Vol 41 (1) ◽  
pp. 38-47
Author(s):  
闫宇星 YAN Yu-xing ◽  
汪 帆 WANG Fan ◽  
李付绍 LI Fu-shao ◽  
张珏璇 ZHANG Jue-xuan ◽  
王红成 WANG Hong-chen ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation

First Principle Calculation of The Electronic Structure and Optical Properties of Rh-doped Ru2Si3Semiconductors

2012 ◽  
Vol 33 (9) ◽  
pp. 960-965
Author(s):  
崔冬萌 CUI Dong-meng ◽  
贾锐 JIA Rui ◽  
谢泉 XIE Quan ◽  
赵珂杰 ZHAO Ke-jie
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation

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

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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