Citation: Song-Li DAI, Yong-Chao LIANG, Jia-Jun MA. First Principles Study on Mg₂Ge Doping with Transition Metal Elements Sc, Cr, and Mn[J]. Chinese Journal of Inorganic Chemistry, ;2022, 38(4): 637-644. doi: 10.11862/CJIC.2022.069 shu

First Principles Study on Mg₂Ge Doping with Transition Metal Elements Sc, Cr, and Mn

Institute of New Optoelectronic Materials and Technology, College of Big Data and Information Engineering, Guizhou University, Guiyang 550025, China

Corresponding author: Yong-Chao LIANG, 20113248@qq.com
Received Date: 4 November 2021
Revised Date: 15 December 2021

Figures(8)

In this study, the electronic structures and magnetic and optical properties of Mg₂Ge doping with transition metal elements X (X=Sc, Cr, and Mn) were investigated by density functional theory (DFT). The lattice constants, band structures, density of states, and optical parameters were calculated for all compounds. The results show that the Fermi level of Mg₂Ge can enter into the conduction band after doping with Sc, and Mg₂ Ge turns into an n-type degenerate semiconductor. It can lead to spin splitting of the band structure and density of states of Mg₂Ge near Fermi level after doping with Cr and Mn, resulting in a net magnetic moment, which is shown as a semi-metallic magnet and dilute magnetic semiconductor. The net magnetic moment of the system is derived from the 3d orbital electrons of impurity atoms and their induced polarization of Ge4p state and Mg2p state spintronics. Compared with the intrinsic Mg₂Ge, the doping systems have an improvement in the static permittivity, which indicates that the photocatalytic activity of Mg₂Ge is enhanced. In terms of the absorption coefficient, the compounds with impurity atoms extend the absorption range, and the best enhancement appears near-infrared band.
- first principles,
- Mg₂Ge,
- electronic structure,
- magnetism,
- optical properties
1. [1]
  Cahana M, Gelbstein Y. Bismuth Doping of Induction Furnace Synthesized Mg₂Si, Mg₂Sn and Mg₂Ge Thermoelectric Compounds[J]. Intermetallics, 2020,120106767. doi: 10.1016/j.intermet.2020.106767
2. [2]
  Santos R, Nancarrow M, Dou S X, Yamini S A. Thermoelectric Performance of n-Type Mg₂Ge[J]. Sci. Rep., 2017,7(1)3988. doi: 10.1038/s41598-017-04348-7
3. [3]
  Jung J Y, Kim I H. Synthesis and Thermoelectric Properties of n-Type Mg₂Si[J]. Electron. Mater. Lett., 2010,6(4):187-191. doi: 10.3365/eml.2010.12.187
4. [4]
  Wang H F, Jin H, Chu W G, Guo Y J. Thermodynamic Properties of Mg₂Si and Mg₂Ge Investigated by First Principles Method[J]. J. Alloys Compd., 2010,41(27):68-74.
5. [5]
  LIU H Y, ZHU Z Z, YANG Y. The Reaction Sequence of Lithiation in Mg₂Ge and the Changes of Its Electronic Structure[J]. Acta Phys. Sin., 2008,57(8):5182-5190. doi: 10.3321/j.issn:1000-3290.2008.08.082
6. [6]
  Bai G N, Tian J Z, Guo Q W, Li Z Q, Zhao Y H. First Principle Study on Mg₂X (X=Si, Ge, Sn) Intermetallics by Bi Micro-alloying[J]. Crystals, 2021,11(2)142. doi: 10.3390/cryst11020142
7. [7]
  Gao H L, Zhu T J, Zhao X B, Deng Y. Influence of Sb Doping on Thermoelectric Properties of Mg₂Ge Materials[J]. Intermetallics, 2015,56:33-36. doi: 10.1016/j.intermet.2014.08.010
8. [8]
  Chuang L, Savvides N, Tan T T, Li S. Thermoelectric Properties of Ag - Doped Mg₂Ge Thin Films Prepared by Magnetron Sputtering[J]. J. Electron. Mater., 2010,39(9):1971-1974. doi: 10.1007/s11664-009-1052-4
9. [9]
  Yücel İ. The Structural, Electronic, Optic and Thermoelectric Properties of Impurity Doped Mg₂Ge Compounds: DFT Study[J]. J. Phys. Chem. Solids, 2022,160110351. doi: 10.1016/j.jpcs.2021.110351
10. [10]
  Cheng G, Xiang Z. Two - Dimensional Magnetic Crystals and Emergent Heterostructure Devices[J]. Science, 2019,363(6428)eaav4450. doi: 10.1126/science.aav4450
11. [11]
  Kebabi A, Bentabet A, Djeffal F, Ferhati H, Benmekideche N, Benmakhlouf A, Chala A. DFT Study of X - Doped (X=Cu, Ag, Au) Boron Nitride Nanotubes for Spintronic and Optoelectronic Applications[J]. Optik, 2021,225165863. doi: 10.1016/j.ijleo.2020.165863
12. [12]
  WANG S X, ZHAO X C, PAN D Q, PANG G W, LIU C X, SHI L Q, LIU G A, LEI B C, HUANG Y N, ZHANG L L. First Principle Study of Influence of Transition Metal (Cr, Mn, Fe, Co) Doping on Magnetism of TiO₂[J]. Acta Phys. Sin., 2020,69(19):270-280.
13. [13]
  Wu P, Cao G Y, Tang F L, Huang M. Electronic and Magnetic Properties of Transition Metal Doped MgO Sheet: A Density - Functional Study[J]. Comput. Mater. Sci., 2014,86:180-185. doi: 10.1016/j.commatsci.2014.01.052
14. [14]
  Kohn W, Becke A D, Parr R G. Density Functional Theory of Electronic Structure[J]. J. Phys. Chem. Solid, 1996,100:12974-12980.
15. [15]
  Zhang C, Wang C L, Li J C, Yang K, Zhang Y F, Wu Q Z. Substitutional Position and Insulator-to-Metal Transition in Nb - Doped SrTiO₃[J]. Mater. Chem. Phys., 2007,107(2):215-219.
16. [16]
  Guo T T, Dong G B, Chen Q, Diao X G, Gao F Y. First-Principles Calculation on p-Type Conduction of (Sb, N) Co-doping in ZnO[J]. J. Phys. Chem. Solids, 2014,75(1):42-47. doi: 10.1016/j.jpcs.2013.08.006
17. [17]
  Mead C A. Photothresholds in Mg₂Ge[J]. J. Appl. Phys., 1964,35(8):2460-2462. doi: 10.1063/1.1702881
18. [18]
  Kutorasinski K, Wiendlocha B, Tobola J, Kaprzyk S. Importance of Relativistic Effects in Electronic Structure and Thermopower Calculations for Mg₂Si, Mg₂Ge and Mg₂Sn[J]. Phys. Rev. B, 2014,89115205. doi: 10.1103/PhysRevB.89.115205
19. [19]
  Sun J, Wang H T, He J L, Tian Y J. Ab Initio Investigations of Optical Properties of the High - Pressure Phases of ZnO[J]. Phys. Rev. B, 2005,71125132. doi: 10.1103/PhysRevB.71.125132
20. [20]
  Brown G F, Wu J Q. Third Generation Photovoltaics[J]. Laser Photon. Rev., 2009,3(4):394-405. doi: 10.1002/lpor.200810039
21. [21]
  David R P. Wave-Number-Dependent Dielectric Function of Semiconductors[J]. Phys. Rev., 1962,128(5):2093-2097. doi: 10.1103/PhysRev.128.2093
1. [1]
  Xin XIONG , Qian CHEN , Quan XIE . First principles study of the photoelectric properties and magnetism of La and Yb doped AlN. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1519-1527. doi: 10.11862/CJIC.20240064
2. [2]
  Zhaoyang WANG , Chun YANG , Yaoyao Song , Na HAN , Xiaomeng LIU , Qinglun WANG . Lanthanide(Ⅲ) complexes derived from 4′-(2-pyridyl)-2, 2′∶6′, 2″-terpyridine: Crystal structures, fluorescent and magnetic properties. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1442-1451. doi: 10.11862/CJIC.20240114
3. [3]
  Cheng PENG , Jianwei WEI , Yating CHEN , Nan HU , Hui ZENG . First principles investigation about interference effects of electronic and optical properties of inorganic and lead-free perovskite Cs₃Bi₂X₉ (X=Cl, Br, I). Chinese Journal of Inorganic Chemistry, 2024, 40(3): 555-560. doi: 10.11862/CJIC.20230282
4. [4]
  Zhenming Xu , Mingbo Zheng , Zhenhui Liu , Duo Chen , Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO₄ Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022
5. [5]
  Jin CHANG . Supercapacitor performance and first-principles calculation study of Co-doping Ni(OH)₂. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1697-1707. doi: 10.11862/CJIC.20240108
6. [6]
  Peng ZHOU , Xiao CAI , Qingxiang MA , Xu LIU . Effects of Cu doping on the structure and optical properties of Au₁₁(dppf)₄Cl₂ nanocluster. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1254-1260. doi: 10.11862/CJIC.20240047
7. [7]
  Xin MA , Ya SUN , Na SUN , Qian KANG , Jiajia ZHANG , Ruitao ZHU , Xiaoli GAO . A Tb₂ complex based on polydentate Schiff base: Crystal structure, fluorescence properties, and biological activity. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1347-1356. doi: 10.11862/CJIC.20230357
8. [8]
  Ning LI , Siyu DU , Xueyi WANG , Hui YANG , Tao ZHOU , Zhimin GUAN , Peng FEI , Hongfang MA , Shang JIANG . Preparation and efficient catalysis for olefins epoxidation of a polyoxovanadate-based hybrid. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 799-808. doi: 10.11862/CJIC.20230372
9. [9]
  Zitong Chen , Zipei Su , Jiangfeng Qian . Aromatic Alkali Metal Reagents: Structures, Properties and Applications. University Chemistry, 2024, 39(8): 149-162. doi: 10.3866/PKU.DXHX202311054
10. [10]
  Xiaoling LUO , Pintian ZOU , Xiaoyan WANG , Zheng LIU , Xiangfei KONG , Qun TANG , Sheng WANG . Synthesis, crystal structures, and properties of lanthanide metal-organic frameworks based on 2, 5-dibromoterephthalic acid ligand. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1143-1150. doi: 10.11862/CJIC.20230271
11. [11]
  Junjie Zhang , Yue Wang , Qiuhan Wu , Ruquan Shen , Han Liu , Xinhua Duan . Preparation and Selective Separation of Lightweight Magnetic Molecularly Imprinted Polymers for Trace Tetracycline Detection in Milk. University Chemistry, 2024, 39(5): 251-257. doi: 10.3866/PKU.DXHX202311084
12. [12]
  Peng XU , Shasha WANG , Nannan CHEN , Ao WANG , Dongmei YU . Preparation of three-layer magnetic composite Fe₃O₄@polyacrylic acid@ZiF-8 for efficient removal of malachite green in water. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 544-554. doi: 10.11862/CJIC.20230239
13. [13]
  Tianyun Chen , Ruilin Xiao , Xinsheng Gu , Yunyi Shao , Qiujun Lu . Synthesis, Crystal Structure, and Mechanoluminescence Properties of Lanthanide-Based Organometallic Complexes. University Chemistry, 2024, 39(5): 363-370. doi: 10.3866/PKU.DXHX202312017
14. [14]
  Laiying Zhang , Yinghuan Wu , Yazi Yu , Yecheng Xu , Haojie Zhang , Weitai Wu . Innovation and Practice of Polymer Chemistry Experiment Teaching for Non-Polymer Major Students of Chemistry: Taking the Synthesis, Solution Property, Optical Performance and Application of Thermo-Sensitive Polymers as an Example. University Chemistry, 2024, 39(4): 213-220. doi: 10.3866/PKU.DXHX202310126
15. [15]
  Jinfu Ma , Hui Lu , Jiandong Wu , Zhongli Zou . Teaching Design of Electrochemical Principles Course Based on “Cognitive Laws”: Kinetics of Electron Transfer Steps. University Chemistry, 2024, 39(3): 174-177. doi: 10.3866/PKU.DXHX202309052
16. [16]
  Siyi ZHONG , Xiaowen LIN , Jiaxin LIU , Ruyi WANG , Tao LIANG , Zhengfeng DENG , Ao ZHONG , Cuiping HAN . Targeting imaging and detection of ovarian cancer cells based on fluorescent magnetic carbon dots. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1483-1490. doi: 10.11862/CJIC.20240093
17. [17]
  Yonghui ZHOU , Rujun HUANG , Dongchao YAO , Aiwei ZHANG , Yuhang SUN , Zhujun CHEN , Baisong ZHU , Youxuan ZHENG . Synthesis and photoelectric properties of fluorescence materials with electron donor-acceptor structures based on quinoxaline and pyridinopyrazine, carbazole, and diphenylamine derivatives. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 701-712. doi: 10.11862/CJIC.20230373
18. [18]
  Siyu HOU , Weiyao LI , Jiadong LIU , Fei WANG , Wensi LIU , Jing YANG , Ying ZHANG . Preparation and catalytic performance of magnetic nano iron oxide by oxidation co-precipitation method. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1577-1582. doi: 10.11862/CJIC.20230469
19. [19]
  Qi Li , Pingan Li , Zetong Liu , Jiahui Zhang , Hao Zhang , Weilai Yu , Xianluo Hu . Fabricating Micro/Nanostructured Separators and Electrode Materials by Coaxial Electrospinning for Lithium-Ion Batteries: From Fundamentals to Applications. Acta Physico-Chimica Sinica, 2024, 40(10): 2311030-. doi: 10.3866/PKU.WHXB202311030
20. [20]
  Qin Hu , Liuyun Chen , Xinling Xie , Zuzeng Qin , Hongbing Ji , Tongming Su . Ni掺杂构建电子桥及激活MoS₂惰性基面增强光催化分解水产氢. Acta Physico-Chimica Sinica, 2024, 40(11): 2406024-. doi: 10.3866/PKU.WHXB202406024

Get Citation

PDF

XML

Metrics

PDF Downloads(10)
Abstract views(1003)
HTML views(218)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

First Principles Study on Mg2Ge Doping with Transition Metal Elements Sc, Cr, and Mn

Metrics

通讯作者: 陈斌, bchen63@163.com

First Principles Study on Mg₂Ge Doping with Transition Metal Elements Sc, Cr, and Mn