Theoretical research of two-dimensional germanether in sodium-ion battery

Chen Si-Yu; Ye Xiao-Juan; Liu Chun-Sheng

doi:10.7498/aps.71.20220572

Abstract

Because sodium is more abundant in earth’s reserves and the lower cost to produce, sodium-ion batteries (SIBs) have become the most popular energy storage system in research after lithium-ion batteries. However, the the lack of suitable anode materials is a major bottleneck for the commercialization of SIBs. Owing to their large specific surface area and high electron mobility, two-dimensional (2D) materials are considered as the promising anode materials. Some 2D materials have already demonstrated remarkable properties, such as 2D BP (1974 mAh·g^–1) and BC₇ (870.25 mAh·g^–1). However, most of the predicted 2D materials are difficult to satisfy the various requirements for high-performance battery materials. Therefore, it is still necessary to find a new 2D material with excellent properties as electrode material. Recently, Ye et al. [Ye X J, Lan Z S, Liu C S 2021 J. Phys. condens. Mat. 33 315301] predicted a potential 2D material named germanether. The germanether exhibits high electron mobility, which is higher than that of phosphine and MoS₂, indicating its great potential applications in Nano Electronics. Therefore, by first-principles calculations based on density functional theory (DFT), the electrochemical properties of germanether as an anode material for SIBs are fully investigated. The computation results reveal that Na atoms can be adsorbed on germanether without clustering, and the adsorbed energy of Na-ion on the germanether is –1.32 eV. Then the charge redistribution of the whole system is also investigated through Mulliken charge population. In the adsorption process, Na atom transfers 0.71e to germanether. Even at low intercalated Na concentration, the Na adsorbed germanether system demonstrates metallic characteristics, showing good electronic conductivity. Two possible diffusion paths of material are calculated: one is along the armchair direction and the other is along the zigzag direction. The diffusion barrier along the zigzag direction is 0.73 eV for the most likely diffusion path, which is slightly higher than the diffusion barrier of MoS₂, but still lower than many electrode materials used today. Meanwhile, germanether has a suitable specific energy capacity (167.1 mAh·g^–1) and open circuit voltage (1.12 V). The volume change rate is only 10.8 %, which is lower than that of phosphorene and graphite. Based on the above results, germanether can serve as a potential anode material for SIBs.

Keywords:

Authors and contacts

1.
College of Integrated Circuit Science and Engineering, Nanjing University of Posts and Telecommunications, Nanjing 210023, China
2.
College of Electronic and Optical Engineering, Nanjing University of Posts and Telecommunications, Nanjing 210023, China

Corresponding author: Ye Xiao-Juan, yexj@njupt.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 61974068).

FullText HTML : translate this paragraph

References

[1]	Tarascon J M, Armand M 2001 Nature 414 359 Google Scholar
[2]	Panwar N L, Kaushik S C, Kothari S 2011 Renewable Sustainable Energy Rev. 15 1513 Google Scholar
[3]	Kong L, Li C, Jiang J, Pecht M 2018 Energies 11 2191 Google Scholar
[4]	Bauer A, Song J, Vail S, Pan W, Barker J, Lu Y 2018 Adv. Energy Mater. 8 1702869 Google Scholar
[5]	Luo W, Shen F, Bommier C, Zhu H, Ji X, Hu L 2016 Acc. Chem. Res. 49 231 Google Scholar
[6]	Kubota K, Dahbi M, Hosaka T, Kumakura S, Komaba S 2018 Chem. Rec. 18 459 Google Scholar
[7]	Chayambuka K, Mulder G, Danilov D L, Notten P H 2020 Adv. Energy Mater. 10 2001310 Google Scholar
[8]	K. S. Novoselov, A. K. Geim, S. V. Morozov, D. Jiang, Y. Zhang, S. V. Dubonos, Grigorieva I V, Firsov A A 2004 Science 306 666 Google Scholar
[9]	Zhang X, Hou L, Ciesielski A, Samorì P 2016 Adv. Energy Mater. 6 1600671 Google Scholar
[10]	Luo B, Liu G, Wang L 2016 Nanoscale 8 6904 Google Scholar
[11]	Li Y, Guo S 2019 Nano Today 28 100774 Google Scholar
[12]	Ling C, Mizuno F 2014 Phys. Chem. Chem. Phys. 16 10419 Google Scholar
[13]	Kulish V V, Malyi O I, Persson C, Wu P 2015 Phys. Chem. Chem. Phys. 17 13921 Google Scholar
[14]	Meng Q, Ma J, Zhang Y, Li Z, Hu A, Kai J J, Fan J 2018 J. Mater. Chem. A 6 13652 Google Scholar
[15]	Mortazavi M, Wang C, Deng J, Shenoy V B, Medhekar N V 2014 J. Power Sources 268 279 Google Scholar
[16]	Belasfar K, El Kenz A, Benyoussef A 2021 Mater. Chem. Phys. 257 123751 Google Scholar
[17]	Sun W C, Wang S S, Dong S 2021 J. Mater. Sci. 56 13763 Google Scholar
[18]	Zhang J, Zhang Y F, Li Y, Ren Y R, Huang S, Lin W, Chen W K 2021 Phys. Chem. Chem. Phys. 23 5143 Google Scholar
[19]	Ye X J, Lan Z S, Liu C S 2021 J. Phys. Condens. Matter 33 315301 Google Scholar
[20]	Qiao J, Kong X, Hu Z X, Yang F, Ji W 2014 Nat. Commun. 5 4475 Google Scholar
[21]	Radisavljevic B, Radenovic A, Brivio J, Giacometti V, Kis A 2011 Nat. Nanotechnol. 6 147 Google Scholar
[22]	Ye X J, Zhu G L, Meng L, Guo Y D, Liu C S 2021 Phys. Chem. Chem. Phys. 23 12371 Google Scholar
[23]	Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M I J, Refson K, Payne M C 2005 Cryst. Mater. 220 567 Google Scholar
[24]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[25]	Tkatchenko A, Scheffler M 2009 Phys. Rev. Lett. 102 073005 Google Scholar
[26]	Govind N, Petersen M, Fitzgerald G, King-Smith D, Andzelm J 2003 Comput. Mater. Sci. 28 250 Google Scholar
[27]	Chan K T, Neaton J B, Cohen M L 2008 Phys. Rev. B 77 235430 Google Scholar
[28]	Sannyal A, Zhang Z, Gao X, Jang J 2018 Comput. Mater. Sci. 154 204 Google Scholar
[29]	Ling C, Mizuno F 2013 Chem. Mater. 25 3062 Google Scholar
[30]	Rajput K, Kumar V, Thomas S, Zaeem M A, Roy D R 2021 2D Mater. 8 035015 Google Scholar
[31]	Chodvadiya D, Jha U, Śpiewak P, Kurzydłowski K J, Jha P K 2022 Appl. Surf. Sci. 593 153424 Google Scholar
[32]	Ye X J, Xu J, Guo Y D, Liu C S 2021 Phys. Chem. Chem. Phys. 23 4386 Google Scholar
[33]	Wang Y, Li Y 2020 J. Mater. Chem. A 8 4274 Google Scholar
[34]	Majid A, Hussain K, Ud-Din Khan S, Ud-Din Khan S 2020 New J. Chem. 44 8910 Google Scholar
[35]	Ling F, Liu X, Li L, Zhou X, Tang X, Li Y, Jing C, Wang Y, Xiang G, Jiang S 2022 Appl. Surf. Sci. 573 151550 Google Scholar
[36]	Khossossi N, Banerjee A, Essaoudi I, Ainane A, Jena P, Ahuja R 2021 J. Power Sources 485 229318 Google Scholar
[37]	Yadav N, Chakraborty B, Dhilip Kumar T J 2020 J. Phys. Chem. C 124 11293 Google Scholar
[38]	Zhang X, Yu Z, Wang S S, Guan S, Yang H Y, Yao Y, Yang S 2016 J. Mater. Chem. A 4 15224 Google Scholar
[39]	Wu Y, Wang S, Xie Y, Ye X, Sun S 2022 Appl. Surf. Sci. 574 151296 Google Scholar
[40]	Deng X, Chen X, Huang Y, Xiao B, Du H 2019 J. Phys. Chem. C 123 4721 Google Scholar
[41]	Jiang H R, Shyy W, Liu M, Wei L, Wu M C, Zhao T S 2017 J. Mater. Chem. A 5 672 Google Scholar
[42]	Khossossi N, Banerjee A, Benhouria Y, Essaoudi I, Ainane A, Ahuja R 2019 Phys. Chem. Chem. Phys. 21 18328 Google Scholar
[43]	Putungan D B, Lin S H, Kuo J L 2016 ACS Appl. Mater. Interfaces 8 18754 Google Scholar
[44]	Yu D, Pang Q, Gao Y, Wei Y, Wang C, Chen G, Du F 2018 Energy Stor. Mater. 11 1 Google Scholar
[45]	Sun Q, Dai Y, Ma Y, Jing T, Wei W, Huang B 2016 J. Phys. Chem. Lett. 7 937 Google Scholar
[46]	Shukla V, Jena N K, Naqvi S R, Luo W, Ahuja R 2019 Nano Energy 58 877 Google Scholar
[47]	Liu J, Zhang C, Xu L, Ju S 2018 RSC Adv. 8 17773 Google Scholar
[48]	Dua H, Deb J, Paul D, Sarkar U 2021 ACS Appl. Nano Mater. 4 4912 Google Scholar
[49]	Bhatt M D, O'Dwyer C 2015 Phys. Chem. Chem. Phys. 17 4799 Google Scholar
[50]	Yang Z, Choi D, Kerisit S, Rosso K M, Wang D, Zhang J, Graff G, Liu J 2009 J. Power Sources 192 588 Google Scholar
[51]	Yu T, Zhao Z, Liu L, Zhang S, Xu H, Yang G 2018 J. Am. Chem. Soc. 140 5962 Google Scholar
[52]	Alptekin H, Au H, Jensen A C S, Olsson E, Goktas M, Headen T F, Adelhelm P, Cai Q, Drew A J, Titirici M M 2020 ACS Appl. Energy Mater. 3 9918 Google Scholar
[53]	Zhang W J 2011 J. Power Sources 196 13 Google Scholar
[54]	Khan M H, Moradi M, Dakhchoune M, Rezaei M, Huang S, Zhao J, Agrawal K V 2019 Carbon 153 458 Google Scholar
[55]	Wang B, König M, Bromley C J, Yoon B, Treanor M J, Garrido Torres J A, Caffio M, Grillo F, Früchtl H, Richardson N V, Esch F, Heiz U, Landman U, Schaub R 2017 J. Phys. Chem. C 121 9413 Google Scholar
[56]	Kang B, Kim Y, Cho J H, Lee C 2017 2 D Mater. 4 025014 Google Scholar
[57]	Zhan L, Wan W, Zhu Z, Shih T M, Cai W 2017 J. Phys. Conf. Ser. 864 012037 Google Scholar
[58]	Zhao B, Shen D, Zhang Z, Lu P, Hossain M, Li J, Li B, Duan X 2021 Adv. Funct. Mater. 31 2105132 Google Scholar

Cited By

图 1 (a) 钠原子在锗醚结构上可能吸附的6个点位俯视图; (b) 吸附钠原子后锗醚的电荷差分密度图; (c) 原始锗醚的PDOS图; (d) 吸附钠原子之后锗醚的PDOS图

Figure 1. (a) Top view of six possible adsorption sites of Na on the germanether; (b) the charge density difference of Na-adsorbed germanether; (c) the PDOS of pristine germanether; (d) the PDOS of Na-adsorbed germanether.

DownLoad: Full-Size Img PowerPoint

图 2 (a) 钠在锗醚上的扩散路径俯视图; (b) 对应的钠在锗醚上的扩散势垒

Figure 2. (a) Top view of the diffusion paths of a Na atom on the germanether surface; (b) the energy profiles of the corresponding Na diffusion pathways.

DownLoad: Full-Size Img PowerPoint

图 3 (a) Na_0.5Ge₂O的俯视和侧视图; (b) NaGe₂O的俯视和侧视图; (c) 钠-锗醚体系的平均吸附能; (d) 钠-锗醚体系的开路电压

Figure 3. Top and side views of: (a) Na_0.5Ge₂O; (b) NaGe₂O; (c) the average adsorption energy of Na_xGe₂O; (d) the Open circuit voltage of Na_xGe₂O.

DownLoad: Full-Size Img PowerPoint

图 4 Na_0.056Ge₂O的能带图

Figure 4. Band structure of the Na_0.056Ge₂O.

DownLoad: Full-Size Img PowerPoint

图 5 (a)—(c) GeH₃-O-GeH₃分子在银(100)表面上三种不同的吸附位置; (d)—(f) GeH₃-O-GeH₃分子脱氢的初态、过渡态、末态的结构俯视图和侧视图; (h)—(j) 脱氢后的GeH₃-O-GeH₂扩散的初始状态、过渡状态以及最终状态的结构俯视图和侧视图; (g) GeH₃-O-GeH₃分子脱氢与(k)脱氢的GeH₃-O-GeH₂分子扩散的能量分布

Figure 5. (a)–(c) Three different adsorption sites for digermyl ether adsorption on Ag (100). Optimized structures (top and side views) of the initial state (IS), transition state (TS), and final state (FS) during (d)–(f) dehydrogenation and (h)–(j) diffusion processes. Energy profiles of the (g) dehydrogenation and (k) diffusion processes.

DownLoad: Full-Size Img PowerPoint

表 1 部分二维钠离子电池阳极材料的吸附能和扩散势垒(为了方便比较, 吸附能均取绝对值)

Table 1. Adsorption energies and diffusion barriers of some 2D Anode Materials for SIBs (For the convenience of comparison, the adsorption energies are taken as absolute values.)

材料类型	\|吸附能\|/eV	扩散势垒/eV	参考文献
锗醚	1.32	0.73	本文
Ca₂C	2.84	0.06	[30]
h-AlC	2.10	0.41	[31]
Metallic BP₂	3.84	0.03	[32]
Si₃C	0.72	0.34	[33]
2H-SiC	0.81	3.3	[34]
CuTe	1.04	0.31—0.72	[35]
g-GeC	1.26	0.06	[36]
SiC₇	1.64	0.8	[37]
MoN₂	1.64	0.56	[38]
TiOF	1.471	0.14	[39]
GeP₃	1.528	0.27	[40]

DownLoad: CSV

map

[1]	Tarascon J M, Armand M 2001 Nature 414 359 Google Scholar
[2]	Panwar N L, Kaushik S C, Kothari S 2011 Renewable Sustainable Energy Rev. 15 1513 Google Scholar
[3]	Kong L, Li C, Jiang J, Pecht M 2018 Energies 11 2191 Google Scholar
[4]	Bauer A, Song J, Vail S, Pan W, Barker J, Lu Y 2018 Adv. Energy Mater. 8 1702869 Google Scholar
[5]	Luo W, Shen F, Bommier C, Zhu H, Ji X, Hu L 2016 Acc. Chem. Res. 49 231 Google Scholar
[6]	Kubota K, Dahbi M, Hosaka T, Kumakura S, Komaba S 2018 Chem. Rec. 18 459 Google Scholar
[7]	Chayambuka K, Mulder G, Danilov D L, Notten P H 2020 Adv. Energy Mater. 10 2001310 Google Scholar
[8]	K. S. Novoselov, A. K. Geim, S. V. Morozov, D. Jiang, Y. Zhang, S. V. Dubonos, Grigorieva I V, Firsov A A 2004 Science 306 666 Google Scholar
[9]	Zhang X, Hou L, Ciesielski A, Samorì P 2016 Adv. Energy Mater. 6 1600671 Google Scholar
[10]	Luo B, Liu G, Wang L 2016 Nanoscale 8 6904 Google Scholar
[11]	Li Y, Guo S 2019 Nano Today 28 100774 Google Scholar
[12]	Ling C, Mizuno F 2014 Phys. Chem. Chem. Phys. 16 10419 Google Scholar
[13]	Kulish V V, Malyi O I, Persson C, Wu P 2015 Phys. Chem. Chem. Phys. 17 13921 Google Scholar
[14]	Meng Q, Ma J, Zhang Y, Li Z, Hu A, Kai J J, Fan J 2018 J. Mater. Chem. A 6 13652 Google Scholar
[15]	Mortazavi M, Wang C, Deng J, Shenoy V B, Medhekar N V 2014 J. Power Sources 268 279 Google Scholar
[16]	Belasfar K, El Kenz A, Benyoussef A 2021 Mater. Chem. Phys. 257 123751 Google Scholar
[17]	Sun W C, Wang S S, Dong S 2021 J. Mater. Sci. 56 13763 Google Scholar
[18]	Zhang J, Zhang Y F, Li Y, Ren Y R, Huang S, Lin W, Chen W K 2021 Phys. Chem. Chem. Phys. 23 5143 Google Scholar
[19]	Ye X J, Lan Z S, Liu C S 2021 J. Phys. Condens. Matter 33 315301 Google Scholar
[20]	Qiao J, Kong X, Hu Z X, Yang F, Ji W 2014 Nat. Commun. 5 4475 Google Scholar
[21]	Radisavljevic B, Radenovic A, Brivio J, Giacometti V, Kis A 2011 Nat. Nanotechnol. 6 147 Google Scholar
[22]	Ye X J, Zhu G L, Meng L, Guo Y D, Liu C S 2021 Phys. Chem. Chem. Phys. 23 12371 Google Scholar
[23]	Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M I J, Refson K, Payne M C 2005 Cryst. Mater. 220 567 Google Scholar
[24]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[25]	Tkatchenko A, Scheffler M 2009 Phys. Rev. Lett. 102 073005 Google Scholar
[26]	Govind N, Petersen M, Fitzgerald G, King-Smith D, Andzelm J 2003 Comput. Mater. Sci. 28 250 Google Scholar
[27]	Chan K T, Neaton J B, Cohen M L 2008 Phys. Rev. B 77 235430 Google Scholar
[28]	Sannyal A, Zhang Z, Gao X, Jang J 2018 Comput. Mater. Sci. 154 204 Google Scholar
[29]	Ling C, Mizuno F 2013 Chem. Mater. 25 3062 Google Scholar
[30]	Rajput K, Kumar V, Thomas S, Zaeem M A, Roy D R 2021 2D Mater. 8 035015 Google Scholar
[31]	Chodvadiya D, Jha U, Śpiewak P, Kurzydłowski K J, Jha P K 2022 Appl. Surf. Sci. 593 153424 Google Scholar
[32]	Ye X J, Xu J, Guo Y D, Liu C S 2021 Phys. Chem. Chem. Phys. 23 4386 Google Scholar
[33]	Wang Y, Li Y 2020 J. Mater. Chem. A 8 4274 Google Scholar
[34]	Majid A, Hussain K, Ud-Din Khan S, Ud-Din Khan S 2020 New J. Chem. 44 8910 Google Scholar
[35]	Ling F, Liu X, Li L, Zhou X, Tang X, Li Y, Jing C, Wang Y, Xiang G, Jiang S 2022 Appl. Surf. Sci. 573 151550 Google Scholar
[36]	Khossossi N, Banerjee A, Essaoudi I, Ainane A, Jena P, Ahuja R 2021 J. Power Sources 485 229318 Google Scholar
[37]	Yadav N, Chakraborty B, Dhilip Kumar T J 2020 J. Phys. Chem. C 124 11293 Google Scholar
[38]	Zhang X, Yu Z, Wang S S, Guan S, Yang H Y, Yao Y, Yang S 2016 J. Mater. Chem. A 4 15224 Google Scholar
[39]	Wu Y, Wang S, Xie Y, Ye X, Sun S 2022 Appl. Surf. Sci. 574 151296 Google Scholar
[40]	Deng X, Chen X, Huang Y, Xiao B, Du H 2019 J. Phys. Chem. C 123 4721 Google Scholar
[41]	Jiang H R, Shyy W, Liu M, Wei L, Wu M C, Zhao T S 2017 J. Mater. Chem. A 5 672 Google Scholar
[42]	Khossossi N, Banerjee A, Benhouria Y, Essaoudi I, Ainane A, Ahuja R 2019 Phys. Chem. Chem. Phys. 21 18328 Google Scholar
[43]	Putungan D B, Lin S H, Kuo J L 2016 ACS Appl. Mater. Interfaces 8 18754 Google Scholar
[44]	Yu D, Pang Q, Gao Y, Wei Y, Wang C, Chen G, Du F 2018 Energy Stor. Mater. 11 1 Google Scholar
[45]	Sun Q, Dai Y, Ma Y, Jing T, Wei W, Huang B 2016 J. Phys. Chem. Lett. 7 937 Google Scholar
[46]	Shukla V, Jena N K, Naqvi S R, Luo W, Ahuja R 2019 Nano Energy 58 877 Google Scholar
[47]	Liu J, Zhang C, Xu L, Ju S 2018 RSC Adv. 8 17773 Google Scholar
[48]	Dua H, Deb J, Paul D, Sarkar U 2021 ACS Appl. Nano Mater. 4 4912 Google Scholar
[49]	Bhatt M D, O'Dwyer C 2015 Phys. Chem. Chem. Phys. 17 4799 Google Scholar
[50]	Yang Z, Choi D, Kerisit S, Rosso K M, Wang D, Zhang J, Graff G, Liu J 2009 J. Power Sources 192 588 Google Scholar
[51]	Yu T, Zhao Z, Liu L, Zhang S, Xu H, Yang G 2018 J. Am. Chem. Soc. 140 5962 Google Scholar
[52]	Alptekin H, Au H, Jensen A C S, Olsson E, Goktas M, Headen T F, Adelhelm P, Cai Q, Drew A J, Titirici M M 2020 ACS Appl. Energy Mater. 3 9918 Google Scholar
[53]	Zhang W J 2011 J. Power Sources 196 13 Google Scholar
[54]	Khan M H, Moradi M, Dakhchoune M, Rezaei M, Huang S, Zhao J, Agrawal K V 2019 Carbon 153 458 Google Scholar
[55]	Wang B, König M, Bromley C J, Yoon B, Treanor M J, Garrido Torres J A, Caffio M, Grillo F, Früchtl H, Richardson N V, Esch F, Heiz U, Landman U, Schaub R 2017 J. Phys. Chem. C 121 9413 Google Scholar
[56]	Kang B, Kim Y, Cho J H, Lee C 2017 2 D Mater. 4 025014 Google Scholar
[57]	Zhan L, Wan W, Zhu Z, Shih T M, Cai W 2017 J. Phys. Conf. Ser. 864 012037 Google Scholar
[58]	Zhao B, Shen D, Zhang Z, Lu P, Hossain M, Li J, Li B, Duan X 2021 Adv. Funct. Mater. 31 2105132 Google Scholar

[1]	Zhang Qiao, Tan Wei, Ning Yong-Qi, Nie Guo-Zheng, Cai Meng-qiu, Wang Jun-Nian, Zhu Hui-Ping, Zhao Yu-Qing. Prediction of Magnetic Janus Materials Based on Machine Learning and First-Principles Calculations. Acta Physica Sinica, 2024, 73(23): 230201. doi: 10.7498/aps.73.20241278
[2]	Zhang Lei, Chen Qi-Hang, Cao Shuo, Qian Ping. First-principles calculations of carrier mobility in monolayer IrSCl and IrSI. Acta Physica Sinica, 2024, 73(21): 217201. doi: 10.7498/aps.73.20241044
[3]	Li Xin-Yue, Gao Guo-Xiang, Gao Qiang, Liu Chun-Sheng, Ye Xiao-Juan. Theoretical study of two-dimensional BeB₂ monolayer as anode material for magnesium ion batteries. Acta Physica Sinica, 2024, 73(11): 118201. doi: 10.7498/aps.73.20240134
[4]	Shi Xiao-Hong, Hou Bin-Peng, Li Zhi-Shuo, Chen Jing-Jin, Shi Xiao-Wen, Zhu Zi-Zhong. Formation of oxygen vacancy clusters in Li-rich Mn-based cathode Materials of lithium-ion batteries: First-principles calculations. Acta Physica Sinica, 2023, 72(7): 078201. doi: 10.7498/aps.72.20222300
[5]	Xu Wei-Liang, Dang Rong-Bin, Yang Yang, Guo Qiu-Bo, Ding Fei-Xiang, Han Shuai, Tang Xiao-Han, Liu Yuan, Zuo Zhan-Chun, Wang Xiao-Qi, Yang Rui, Jin Xu, Rong Xiao-Hui, Hong Juan, Xu Ning, Hu Yong-Sheng. Magnesium doping improved characteristics of high voltage cycle of layered cathode of sodium ion battery. Acta Physica Sinica, 2023, 72(5): 058802. doi: 10.7498/aps.72.20222098
[6]	Jiang Nan, Li Ao-Lin, Qu Shui-Xian, Gou Si, Ouyang Fang-Ping. First principles study of magnetic transition of strain induced monolayer NbSi₂N₄. Acta Physica Sinica, 2022, 71(20): 206303. doi: 10.7498/aps.71.20220939
[7]	Song Rui, Wang Bi-Li, Feng Kai, Wang Li, Liang Dan-Dan. Structural, magnetic and ferroelectric properties of VOBr₂monolayer: A first-principles study. Acta Physica Sinica, 2022, 71(3): 037101. doi: 10.7498/aps.71.20211516
[8]	Ding Fei-Xiang, Rong Xiao-Hui, Wang Hai-Bo, Yang Yang, Hu Zi-Lin, Dang Rong-Bin, Lu Ya-Xiang, Hu Yong-Sheng. Phase transitions of Na-ion layered oxide materials and their influence on properties. Acta Physica Sinica, 2022, 71(10): 108801. doi: 10.7498/aps.71.20220291
[9]	Liang Ting, Wang Yang-Yang, Liu Guo-Hong, Fu Wang-Yang, Wang Huai-Zhang, Chen Jing-Fei. First-principles investigations on gas adsorption properties of V-doped monolayer MoS₂. Acta Physica Sinica, 2021, 70(8): 080701. doi: 10.7498/aps.70.20202043
[10]	Luan Li-Jun, He Yi, Wang Tao, Liu Zong-Wen. First-principles study of e interface interaction and photoelectric properties of the solar cell heterojunction CdS/CdMnTe. Acta Physica Sinica, 2021, 70(16): 166302. doi: 10.7498/aps.70.20210268
[11]	Wang Yan, Chen Nan-Di, Yang Chen, Zeng Zhao-Yi, Hu Cui-E, Chen Xiang-Rong. Thermoelectric transport properties of two-dimensional materials XTe₂ (X = Pd, Pt) via first-principles calculations. Acta Physica Sinica, 2021, 70(11): 116301. doi: 10.7498/aps.70.20201939
[12]	. Structural, magnetic and ferroelectric properties of VOBr2 monolayer: A first-principles study. Acta Physica Sinica, 2021, (): . doi: 10.7498/aps.70.20211516
[13]	Liu Zi-Yuan, Pan Jin-Bo, Zhang Yu-Yang, Du Shi-Xuan. First principles calculation of two-dimensional materials at an atomic scale. Acta Physica Sinica, 2021, 70(2): 027301. doi: 10.7498/aps.70.20201636
[14]	Yin Yuan, Li Ling, Yin Wan-Jian. Theoretical and computational study on defects of solar cell materials. Acta Physica Sinica, 2020, 69(17): 177101. doi: 10.7498/aps.69.20200656
[15]	Yan Xiao-Tong, Hou Yu-Hua, Zheng Shou-Hong, Huang You-Lin, Tao Xiao-Ma. First-principles study of effects of Ga, Ge and As doping on electrochemical properties and electronic structure of Li₂CoSiO₄ serving as cathode material for Li-ion batteries. Acta Physica Sinica, 2019, 68(18): 187101. doi: 10.7498/aps.68.20190503
[16]	Zheng Lu-Min, Zhong Shu-Ying, Xu Bo, Ouyang Chu-Ying. First-principles study of rare-earth-doped cathode materials Li₂MnO₃ in Li-ion batteries. Acta Physica Sinica, 2019, 68(13): 138201. doi: 10.7498/aps.68.20190509
[17]	Huang Bing-Quan, Zhou Tie-Ge, Wu Dao-Xiong, Zhang Zhao-Fu, Li Bai-Kui. Properties of vacancies and N-doping in monolayer g-ZnO: First-principles calculation and molecular orbital theory analysis. Acta Physica Sinica, 2019, 68(24): 246301. doi: 10.7498/aps.68.20191258
[18]	Lu Ya-Xiang, Zhao Cheng-Long, Rong Xiao-Hui, Chen Li-Quan, Hu Yong-Sheng. Research progress of materials and devices for room-temperature Na-ion batteries. Acta Physica Sinica, 2018, 67(12): 120601. doi: 10.7498/aps.67.20180847
[19]	Shi Ruo-Yu, Wang Lin-Feng, Gao Lei, Song Ai-Sheng, Liu Yan-Min, Hu Yuan-Zhong, Ma Tian-Bao. Quantitative calculation of atomic-scale frictional behavior of two-dimensional material based on sliding potential energy surface. Acta Physica Sinica, 2017, 66(19): 196802. doi: 10.7498/aps.66.196802
[20]	Song Qing-Gong, Jiang En-Yong, Pei Hai-Lin, Kang Jian-Hai, Guo Ying. First principles computational study on the stability of Li ion-vacancy two-dimensional ordered structures in intercalation compounds LixTiS2. Acta Physica Sinica, 2007, 56(8): 4817-4822. doi: 10.7498/aps.56.4817

Catalog

Vol. 71, Issue 22 - 2022-11-20

Metrics

Abstract views: 4403
PDF Downloads: 60
Cited By: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

Search

Article

留言板