Citation: Shenhao QIU, Qingquan XIAO, Huazhu TANG, Quan XIE. First-principles study on electronic structure, optical and magnetic properties of rare earth elements X (X=Sc, Y, La, Ce, Eu) doped with two-dimensional GaSe[J]. Chinese Journal of Inorganic Chemistry, ;2024, 40(11): 2250-2258. doi: 10.11862/CJIC.20240104 shu

First-principles study on electronic structure, optical and magnetic properties of rare earth elements X (X=Sc, Y, La, Ce, Eu) doped with two-dimensional GaSe

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

Corresponding author: Qingquan XIAO, qqxiao@gzu.edu.cn
Received Date: 1 April 2024
Revised Date: 31 August 2024

Figures(5)

The electronic structure, magnetic, and optical properties of two-dimensional(2D) GaSe doped with rare earth elements X (X=Sc, Y, La, Ce, Eu) were calculated using the first-principles plane wave method based on density functional theory. The results show that intrinsic 2D GaSe is a p-type nonmagnetic semiconductor with an indirect bandgap of 2.661 1 eV. The spin-up and spin-down channels of Sc-, Y-, and La-doped 2D GaSe are symmetric, they are non-magnetic semiconductors. The magnetic moments of Ce- and Eu- doped 2D GaSe are 0.908μ_B and 7.163μ_B, which are magnetic semiconductors. Impurity energy levels appear in both spin-up and spin-down channels of Eu-doped 2D GaSe, which enhances the probability of electron transition. Compared with intrinsic 2D GaSe, the static dielectric constant of the doped 2D GaSe increases, and the polarization ability is strengthened. The absorption spectrum of the doped 2D GaSe shifts in the low-energy direction, and the red-shift phenomenon occurs, which extends the absorption spectral range. The optical reflection coefficient of the doped 2D GaSe is improved in the low energy region, and the improvement of Eu-doped 2D GaSe is the most obvious.
- first principle,
- two-dimensional GaSe,
- electronic structure,
- magnetic property,
- optical property
1. [1]
  Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A. Electric field effect in atomically thin carbon films[J]. Science, 2004,306(5696):666-669. doi: 10.1126/science.1102896
2. [2]
  Novoselov K S, Fal'ko V I, Colombo L, Gellert P R, Schwab M G, Kim K. A roadmap for graphene[J]. Nature, 2012,490(7419):192-200. doi: 10.1038/nature11458
3. [3]
  Geim A K, Novoselov K S. The rise of graphene[J]. Nat. Mater., 2007,6(3):183-191. doi: 10.1038/nmat1849
4. [4]
  Sengupta K, Baskaran G. Tuning Kondo physics in graphene with gate voltage[J]. Phys. Rev. B, 2008,77(4)045417. doi: 10.1103/PhysRevB.77.045417
5. [5]
  Youngblood N, Chen C, Koester S J, Li M. Waveguide-integrated black phosphorus photodetector with high responsivity and low dark current[J]. Nat. Photonics, 2015,9(4):247-252. doi: 10.1038/nphoton.2015.23
6. [6]
  Jain A, McGaughey A J H. Strongly anisotropic in-plane thermal transport in single-layer black phosphorene[J]. Sci. Rep., 2015,58501. doi: 10.1038/srep08501
7. [7]
  Liu C X, Dai Z H, Hou J, Zhang L L, Gu S T. First-principles study for the electric field influence on electronic and optical properties of AlN/g-C₃N₄ heterostructure[J]. J. Appl. Phys., 2023,133(16)164902. doi: 10.1063/5.0145052
8. [8]
  Du Y, Zhao Q, Liu R F, Jiang T S. Preparation of g-C₃N₄ nanosheet/WO₃/graphene oxide ternary nanocomposite Z-scheme photocatalyst with enhanced visible light photocatalytic activity[J]. J. Clust. Sci., 2022,34:273-283.
9. [9]
  FU S S, XIAO Q Q, YAO Y M, ZOU M Z, TANG H Z, YE J F, XIE Q. First principles study of the effect of nitrogen defects on the electronic structure and optical property of GaN/g-C₃N₄ heterojunction[J]. Chinese J. Inorg. Chem., 2023,39(9):1721-1728.
10. [10]
  Ji Y J, Dong H L, Hou T J, Li Y Y. Monolayer graphitic germanium carbide (g-GeC): The promising cathode catalyst for fuel cell and lithium-oxygen battery applications[J]. J. Mater. Chem. A, 2018,6(5):2212-2218. doi: 10.1039/C7TA10118J
11. [11]
  Kang M A, Kim S J, Song W, Chang S J, Park C Y, Myung S, Lim J S, Lee S S, An K S. Fabrication of flexible optoelectronic devices based on MoS₂/graphene hybrid patterns by a soft lithographic patterning method[J]. Carbon, 2017,116:167-173. doi: 10.1016/j.carbon.2017.02.001
12. [12]
  AN M Y, XIE Q, QIAN G L, LIANG Q, CHEN R, ZHANG H S, WANG Y F. First-principles study on the transition metal atoms X (X=Mn, Fe, Co) doped Janus WSSe monolayer[J]. Chinese J. Inorg. Chem., 2023,39(02):272-280.
13. [13]
  Zhao Y F, Fuh H R, Coileáin C Ó, Cullen C P, Stimpel-Lindner T J, Duesberg G S, Moreira Ó L C, Zhang D, Cho J, Choi M, Chun B S, Chang C R, Wu H C. Highly sensitive, selective, stable, and flexible NO₂ sensor based on GaSe[J]. Adv. Mater. Technol., 2020,5(4)1901085. doi: 10.1002/admt.201901085
14. [14]
  Xiong R, Hu R, Zhang Y G, Yang X H, Lin P, Wen C L, Sa B S, Sun Z M. Computational discovery of PtS₂/GaSe van der Waals heterostructure for solar energy applications[J]. Phys. Chem. Chem. Phys., 2021,23(36):20163-20173. doi: 10.1039/D1CP02436A
15. [15]
  Wang H, Liu Y, Li M, Huang H, Zhong M Y, Shen H. Hydrothermal growth of large-scale macroporous TiO₂ nanowires and its application in 3D dye-sensitized solar cells[J]. Appl. Phys. A Mater. Sci. Process., 2009,97(1):25-29. doi: 10.1007/s00339-009-5369-x
16. [16]
  Jiang T F, Xu C, Zhang Y H, Xue H G, Tian J Q. Wet chemical epitaxial growth of a cactus-like CuFeO₂/ZnO heterojunction for improved photocatalysis[J]. Dalton Trans., 2020,49(31):11027-11027. doi: 10.1039/D0DT90140G
17. [17]
  Wang B, Wang G Z, Yuan H K, Kuang A L, Chang J L, Huang Y H, Chen H. Strain-tunable electronic and optical properties in two dimensional GaSe/g-C₃N₄ van der Waals heterojunction as photocatalyst for water splitting[J]. Physical E, 2020,118113896. doi: 10.1016/j.physe.2019.113896
18. [18]
  Hu P A, Wen Z Z, Wang L F, Tan P H, Xiao K. Synthesis of few-layer GaSe nanosheets for high performance photodetectors[J]. ACS Nano, 2012,6(7):5988-5994. doi: 10.1021/nn300889c
19. [19]
  Li X F, Lin M W, Puretzky A A, Idrobo J C, Ma C, Chi M F, Yoon M, Rouleau C M, Kravchenko I I, Geohegan D B, Xiao K. Controlled vapor phase growth of single crystalline, two-dimensional GaSe crystals with high photoresponse[J]. Sci. Rep., 2014,45497. doi: 10.1038/srep05497
20. [20]
  Sorokin S V, Avdienko P S, Sedova I V, Kirilenko D A, Yagovkina M A, Smirnov A N, Davydov V Y, Ivanov S V. Molecular-beam epitaxy of two-dimensional GaSe layers on GaAs(001) and GaAs(112) substrates: Structural and optical properties[J]. Semiconductors, 2019,53(8):1131-1137. doi: 10.1134/S1063782619080189
21. [21]
  Gutiérrez Y, Santos G, Giangregorio M M, Dicorato S, Palumbo F, Saiz J M, Moreno F, Losurdo M. Quick and reliable colorimetric reflectometry for the thickness determination of low-dimensional GaS and GaSe exfoliated layers by optical microscopy[J]. Opt. Mater. Express, 2021,11(11):3697-3705. doi: 10.1364/OME.435157
22. [22]
  Tang W Q, Ke C M, Fu M M, Wu Y P, Zhang C M, Lin W, Lu S Q, Wu Z M, Yang W H, Kang J Y. Electrically tunable magnetic configuration on vacancy-doped GaSe monolayer[J]. Phys. Lett. A, 2018,382(9):667-672. doi: 10.1016/j.physleta.2018.01.005
23. [23]
  Hou T Y, Zhou Q, Zeng W. Cr₃-doped GaSe monolayer as an innovative sensor and scavenger for Cl₂, NO, and SO₂: A DFT study[J]. J. Mater. Res. Technol., 2022,19:4463-4472. doi: 10.1016/j.jmrt.2022.07.006
24. [24]
  Ke C M, Wu Y P, Guo G Y, Wu Z M, Kang J Y. Electrically controllable magnetic properties of Fe-doped GaSe monolayer[J]. J. Phys. D: Appl. Phys., 2019,52(17)175001. doi: 10.1088/1361-6463/ab03e9
25. [25]
  Pham K D, Phuc H V, Hieu N N, Hoi B D, Nguyen C V. Electronic properties of GaSe/MoS₂ and GaS/MoSe₂ heterojunctions from first principles calculations[J]. AIP Adv., 2018,8(7)075207. doi: 10.1063/1.5033348
26. [26]
  Ao L, Xiao H Y, Xiang X, Li S, Liu K Z, Huang H, Zu X T. Functionalization of a GaSe monolayer by vacancy and chemical element doping[J]. Phys. Chem. Chem. Phys., 2015,17(16):10737-10748. doi: 10.1039/C5CP00397K
27. [27]
  Liu Z Y, Li H. Studying the electronic, magnetic, and optical properties of vacancy-doped ZnO with rare earth elements by first principles[J]. Russ. J. Phys. Chem. A, 2023,97(14):3346-3352. doi: 10.1134/S0036024424030373
28. [28]
  Wang L, Zhang J M, He T, Wang K, Xie Q. First principle study on the effect of the photoelectric properties of (La, Ce)-doping Mn₄Si₇[J]. Mater. Res. Express, 2019,6(9)096309. doi: 10.1088/2053-1591/ab2f15
29. [29]
  Tian X H, Zhao L, Luan Z H, Chang H, Sun D, Tan C L, Huang Y W. First-principles study on electronic and magnetic and optical properties of rare-earth metals (RE=La, Ce, Nd) doped phosphorene[J]. Ferroelectrics, 2018,529(1):80-89. doi: 10.1080/00150193.2018.1448614
30. [30]
  Kresse G, Hafner J. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium[J]. Phys. Rev. B, 1994,49(20):14251-14269. doi: 10.1103/PhysRevB.49.14251
31. [31]
  Kresse G, Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set[J]. Phys. Rev. B, 1996,54(16):11169-11186. doi: 10.1103/PhysRevB.54.11169
32. [32]
  Hafner J. Ab-initio simulations of materials using VASP: Density-functional theory and beyond[J]. J. Comput. Chem., 2008,29(13):2044-2078. doi: 10.1002/jcc.21057
33. [33]
  Kresse G, Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method[J]. Phys. Rev. B, 1999,59(3):1758-1775. doi: 10.1103/PhysRevB.59.1758
34. [34]
  Blöchl P E. Projector augmented-wave method[J]. Phys. Rev. B, 1994,50(24):17953-17979. doi: 10.1103/PhysRevB.50.17953
35. [35]
  Perdew J P, Burke K, Ernzerhof M. Generalized gradient approximation made simple[J]. Phys. Rev. Lett., 1996,77(18):3865-3868. doi: 10.1103/PhysRevLett.77.3865
36. [36]
  Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C. Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation[J]. Phys. Rev. B, 1992,46(11):6671-6687. doi: 10.1103/PhysRevB.46.6671
37. [37]
  Monkhorst H J, Pack J D. Special points for Brillouin-zone integrations[J]. Phys. Rev. B, 1976,13(12):5188-5192. doi: 10.1103/PhysRevB.13.5188
38. [38]
  Batista E R, Heyd J, Hennig R G, Uberuaga B P, Martin R L, Scuseria G E, Umrigar C J, Wilkins J W. Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects[J]. Phys. Rev. B, 2006,74(12)121102. doi: 10.1103/PhysRevB.74.121102
39. [39]
  Ke C M, Wu Y P, Guo G Y, Lin W, Wu Z M, Zhou C J, Kang J Y. Tuning the electronic, optical, and magnetic properties of monolayer GaSe with a vertical electric field[J]. Phys. Rev. Appl., 2018,9(4)044029. doi: 10.1103/PhysRevApplied.9.044029
40. [40]
  Koëbel A, Zheng Y, Pétroff J F, Eddrief M, Vinh L T, Sébenne C. A transmission electron microscopy structural analysis of GaSe thin films grown on Si(111) substrates[J]. J. Cryst. Growth, 1995,154(3):269-274.
41. [41]
  Gillan M J. Calculation of the vacancy formation energy in aluminium[J]. J. Phys.-Condens.Matter, 1989,1(4):689-711. doi: 10.1088/0953-8984/1/4/005
42. [42]
  Wang Z D, Wei X M, Huang Y H, Zhang J M, Yang J. High solar-to-hydrogen efficiency in AsP/GaSe heterojunction for photocatalytic water splitting: A DFT study[J]. Mater. Sci. Semicond. Process, 2023,159107393. doi: 10.1016/j.mssp.2023.107393
43. [43]
  Ge C P, Wang B Y, Yang H D, Feng Q Y, Huang S Z, Zu X T, Li L, Deng H X. Direct Z-scheme GaSe/ZrS₂ heterojunction for overall water splitting[J]. Int. J. Hydrog. Energy, 2023,48(36):13460-13469. doi: 10.1016/j.ijhydene.2022.12.247
1. [1]
  Xiaoling WANG , Hongwu ZHANG , Daofu LIU . Synthesis, structure, and magnetic property of a cobalt(Ⅱ) complex based on pyridyl-substituted imino nitroxide radical. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 407-412. doi: 10.11862/CJIC.20240214
2. [2]
  Shuyan ZHAO . Field-induced Co^Ⅱ single-ion magnet with pentagonal bipyramidal configuration. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1583-1591. doi: 10.11862/CJIC.20240231
3. [3]
  Yinling HOU , Jia JI , Hong YU , Xiaoyun BIAN , Xiaofen GUAN , Jing QIU , Shuyi REN , Ming FANG . A rhombic Dy₄-based complex showing remarkable single-molecule magnet behavior. Chinese Journal of Inorganic Chemistry, 2025, 41(3): 605-612. doi: 10.11862/CJIC.20240251
4. [4]
  Ziyi Liu , Xunying Liu , Lubing Qin , Haozheng Chen , Ruikai Li , Zhenghua Tang . Alkynyl ligand for preparing atomically precise metal nanoclusters: Structure enrichment, property regulation, and functionality enhancement. Chinese Journal of Structural Chemistry, 2024, 43(11): 100405-100405. doi: 10.1016/j.cjsc.2024.100405
5. [5]
  Lu LIU , Huijie WANG , Haitong WANG , Ying LI . Crystal structure of a two-dimensional Cd(Ⅱ) complex and its fluorescence recognition of p-nitrophenol, tetracycline, 2, 6-dichloro-4-nitroaniline. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1180-1188. doi: 10.11862/CJIC.20230489
6. [6]
  Xin Li , Zhen Xu , Donglei Bu , Jinming Cai , Huamei Chen , Qi Chen , Ting Chen , Fang Cheng , Lifeng Chi , Wenjie Dong , Zhenchao Dong , Shixuan Du , Qitang Fan , Xing Fan , Qiang Fu , Song Gao , Jing Guo , Weijun Guo , Yang He , Shimin Hou , Ying Jiang , Huihui Kong , Baojun Li , Dengyuan Li , Jie Li , Qing Li , Ruoning Li , Shuying Li , Yuxuan Lin , Mengxi Liu , Peinian Liu , Yanyan Liu , Jingtao Lü , Chuanxu Ma , Haoyang Pan , JinLiang Pan , Minghu Pan , Xiaohui Qiu , Ziyong Shen , Qiang Sun , Shijing Tan , Bing Wang , Dong Wang , Li Wang , Lili Wang , Tao Wang , Xiang Wang , Xingyue Wang , Xueyan Wang , Yansong Wang , Yu Wang , Kai Wu , Wei Xu , Na Xue , Linghao Yan , Fan Yang , Zhiyong Yang , Chi Zhang , Xue Zhang , Yang Zhang , Yao Zhang , Xiong Zhou , Junfa Zhu , Yajie Zhang , Feixue Gao , Li Wang . Recent progress on surface chemistry Ⅱ: Property and characterization. Chinese Chemical Letters, 2025, 36(1): 110100-. doi: 10.1016/j.cclet.2024.110100
7. [7]
  Changhui Yu , Peng Shang , Huihui Hu , Yuening Zhang , Xujin Qin , Linyu Han , Caihe Liu , Xiaohan Liu , Minghua Liu , Yuan Guo , Zhen Zhang . Evolution of template-assisted two-dimensional porphyrin chiral grating structure by directed self-assembly using chiral second harmonic generation microscopy. Chinese Chemical Letters, 2024, 35(10): 109805-. doi: 10.1016/j.cclet.2024.109805
8. [8]
  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
9. [9]
  Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N₄ site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
10. [10]
  Haiming Wu , Gaya N. Andrew , Rajini Anumula , Zhixun Luo . Corrigendum to 'How ligand coordination and superatomic-states accommodate the structure and property of a metal cluster: Cu₄ (dppy)₄ Cl₂ vs. Cu₂₁ (dppy)₁₀ with altered photoluminescence' [Chin. Chem. Lett. 35 (2024) 108340]. Chinese Chemical Letters, 2024, 35(12): 109912-. doi: 10.1016/j.cclet.2024.109912
11. [11]
  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
12. [12]
  Zhijia Zhang , Shihao Sun , Yuefang Chen , Yanhao Wei , Mengmeng Zhang , Chunsheng Li , Yan Sun , Shaofei Zhang , Yong Jiang . Epitaxial growth of Cu_2-xSe on Cu (220) crystal plane as high property anode for sodium storage. Chinese Chemical Letters, 2024, 35(7): 108922-. doi: 10.1016/j.cclet.2023.108922
13. [13]
  Hao Cai , Xiaoyan Wu , Lei Jiang , Feng Yu , Yuxiang Yang , Yan Li , Xian Zhang , Jian Liu , Zijian Li , Hong Bi . Lysosome-targeted carbon dots with a light-controlled nitric oxide releasing property for enhanced photodynamic therapy. Chinese Chemical Letters, 2024, 35(4): 108946-. doi: 10.1016/j.cclet.2023.108946
14. [14]
  Peipei CUI , Xin LI , Yilin CHEN , Zhilin CHENG , Feiyan GAO , Xu GUO , Wenning YAN , Yuchen DENG . Transition metal coordination polymers with flexible dicarboxylate ligand: Synthesis, characterization, and photoluminescence property. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2221-2231. doi: 10.11862/CJIC.20240234
15. [15]
  Tian TIAN , Meng ZHOU , Jiale WEI , Yize LIU , Yifan MO , Yuhan YE , Wenzhi JIA , Bin HE . Ru-doped Co₃O₄/reduced graphene oxide: Preparation and electrocatalytic oxygen evolution property. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 385-394. doi: 10.11862/CJIC.20240298
16. [16]
  Lumin Zheng , Ying Bai , Chuan Wu . Multi-electron reaction and fast Al ion diffusion of δ-MnO₂ cathode materials in rechargeable aluminum batteries via first-principle calculations. Chinese Chemical Letters, 2024, 35(4): 108589-. doi: 10.1016/j.cclet.2023.108589
17. [17]
  Yanjie Li , Chaoqun Qu , Siqi Meng , Jiaqi Hu , Ze Gao , Hongji Xu , Rui Gao , Ming Feng . Revealing electronic state evolution of Co(Ⅱ)/Co(Ⅲ) in CoO (111) plane during OER process through magnetic measurement. Chinese Chemical Letters, 2025, 36(3): 109872-. doi: 10.1016/j.cclet.2024.109872
18. [18]
  Xingqun Pu , Rongrong Liu , Yuting Xie , Chenjing Yang , Jingyi Chen , Baoling Guo , Chun-Xia Zhao , Peng Zhao , Jian Ruan , Fangfu Ye , David A Weitz , Dong Chen . One-step preparation of biocompatible amphiphilic dimer nanoparticles with tunable particle morphology and surface property for interface stabilization and drug delivery. Chinese Chemical Letters, 2025, 36(3): 109820-. doi: 10.1016/j.cclet.2024.109820
19. [19]
  Zhenzhu Wang , Chenglong Liu , Yunpeng Ge , Wencan Li , Chenyang Zhang , Bing Yang , Shizhong Mao , Zeyuan Dong . Differentiated self-assembly through orthogonal noncovalent interactions towards the synthesis of two-dimensional woven supramolecular polymers. Chinese Chemical Letters, 2024, 35(5): 109127-. doi: 10.1016/j.cclet.2023.109127
20. [20]
  Xin-Tong Zhao , Jin-Zhi Guo , Wen-Liang Li , Jing-Ping Zhang , Xing-Long Wu . Two-dimensional conjugated coordination polymer monolayer as anode material for lithium-ion batteries: A DFT study. Chinese Chemical Letters, 2024, 35(6): 108715-. doi: 10.1016/j.cclet.2023.108715

Get Citation

PDF

XML

Metrics

PDF Downloads(4)
Abstract views(317)
HTML views(61)

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