Density functional theory-based strain engineering of electronic optical and thermoelectric properties of A2OX (A = Ga, in and X = S, Se) monolayers

1. H. Zhang, M. Chhowalla, Z. Liu, Chem. Soc. Rev. 47, 3015 (2018)10.1039/C8CS90048E ↗

2. D. Akinwande, C.J. Brennan, J.S. Bunch, P. Egberts, J.R. Felts, H. Gao, R. Huang, J.-S. Kim, T. Li, Y. Li et al., Extreme Mech. Lett. 13, 42 (2017)10.1016/j.eml.2017.01.008 ↗

3. F. Khan, H.U. Din, S.A. Khan, G. Rehman, M. Bilal, C.V. Nguyen, B. Amin, Theoretical investigation of electronic structure and thermoelectric properties of MX2 (M = zr, Hf; X = S, Se) Van Der Waals heterostructures. J. Phys. Chem. Solids. 126, 304–309 (2019)10.1016/j.jpcs.2018.11.021 ↗

4. S. Ahmad, F. Khan, B. Amin, I. Ahmad, Effect of strain on structural and electronic properties, and thermoelectric response of MXY (M = zr, Hf and Pt; X/Y = S, Se) vdW heterostructures; a first principles study. J. Solid State Chem. 299, 122189 (2021)10.1016/j.jssc.2021.122189 ↗

5. A.J. Mannix, B. Kiraly, M.C. Hersam, N.P. Guisinger, Nat. Rev. Chem. 1, 0014 (2017)10.1038/s41570-016-0014 ↗

6. F. Khan, M. Idrees, C. Nguyen, I. Ahmad, B. Amin, A first-principles study of electronic structure and photocatalytic performance of GaN–MX 2 (M = Mo, W; X = S, Se) Van Der Waals heterostructures. RSC Adv. 10(41), 24683–24690 (2020)10.1039/D0RA04082G ↗

7. S. Riaz, M. Gul, F. Khan, I. Ahmad, M. Ilyas, Effect of strain and stacking on electronic structure, optical and photocatalytic performance of monolayer XO2 (X = Ti, Ni and Ge). Appl. Phys. A 129(8), 1–10 (2023)10.1007/s00339-023-06865-x ↗

8. W. Huang, L. Gan, H. Li, Y. Ma, T. Zhai, Cryst. Eng. Comm. 18, 3968 (2016)10.1039/C5CE01986A ↗

9. S. Yang, Y. Li, X. Wang, N. Huo, J.-B. Xia, S.-S. Li, J. Li, Nanoscale. 6, 2582 (2014)10.1039/C3NR05965K ↗

10. A. Harvey, C. Backes, Z. Gholamvand, D. Hanlon, D. McAteer, H.C. Nerl, E. McGuire, A. Seral-Ascaso, Q.M. Ramasse, N. McEvoy et al., Chem. Mater. 27, 3483 (2015)10.1021/acs.chemmater.5b00910 ↗

11. P. Hu, L. Wang, M. Yoon, J. Zhang, W. Feng, X. Wang, Z. Wen, J.C. Idrobo, Y. Miyamoto, D.B. Geohegan et al., Nano Lett. 13, 1649 (2013)10.1021/nl400107k ↗

12. P. Hu, Z. Wen, L. Wang, P. Tan, K. Xiao, ACS Nano. 6, 5988 (2012)10.1021/nn300889c ↗

13. S. Lei, L. Ge, Z. Liu, S. Najmaei, G. Shi, G. You, J. Lou, R. Vajtai, P.M. Ajayan, Nano Lett. 13, 2777 (2013)10.1021/nl4010089 ↗

14. Z. Wang, K. Xu, Y. Li, X. Zhan, M. Safdar, Q. Wang, F. Wang, J. He, ACS Nano. 8, 4859 (2014)10.1021/nn500782n ↗

15. F. Liu, H. Shimotani, H. Shang, T. Kanagasekaran, V. Zólyomi, N. Drummond, V. I. Fal’ko, and, K. Tanigaki, ACS Nano 8, 752 (2014)10.1021/nn4054039 ↗

16. W. Feng, X. Zhou, W.Q. Tian, W. Zheng, P. Hu, Phys. Chem. Chem. Phys. 17, 3653 (2015)10.1039/C4CP04968C ↗

17. M. Wu, J.J. Shi, M. Zhang, Y.M. Ding, H. Wang, Y.L. Cen, J. Lu, Nanoscale. 10, 11441 (2018)10.1039/C8NR03172J ↗

18. S. Demirci, N. Avazlı, E. Durgun, S. Cahangirov, Phys. Rev. B 95, 115409 (2017)10.1103/PhysRevB.95.115409 ↗

19. G. Shen, D. Chen, P.-C. Chen, C. Zhou, ACS Nano. 3, 1115 (2009)10.1021/nn900133f ↗

20. Y. Ma, Y. Dai, M. Guo, L. Yu, B. Huang, Phys. Chem. Chem. Phys. 15, 7098 (2013)10.1039/c3cp50233c ↗

21. H.L. Zhuang, R.G. Hennig, Chem. Mater. 25, 3232 (2013)10.1021/cm401661x ↗

22. W. Wei, Y. Dai, C. Niu, X. Li, Y. Ma, B. Huang, J. Mater. Chem. C 3, 11548 (2015)10.1039/C5TC02975A ↗

23. S. Zhou, C.-C. Liu, J. Zhao, Y. Yao, Npj Quantum Mater. 3, 16 (2018)10.1038/s41535-018-0089-0 ↗

24. T.E. Beechem, B.M. Kowalski, M.T. Brumbach, A.E. McDonald, C.D. Spataru, S.W. Howell, T. Ohta, J.A. Pask, N.G. Kalugin, Appl. Phys. Lett. 107, 173103 (2015)10.1063/1.4934592 ↗

25. A.-Y. Lu, H. Zhu, J. Xiao, C.-P. Chuu, Y. Han, M.-H. Chiu, C.-C. Cheng, C.-W. Yang, K.-H. Wei, Y. Yang et al., Nat. Nanotechnol. 12, 744 (2017)10.1038/nnano.2017.100 ↗

26. J. Zhang, S. Jia, I. Kholmanov, L. Dong, D. Er, W. Chen, H. Guo, Z. Jin, V.B. Shenoy, L. Shi et al., ACS Nano. 11, 8192 (2017)10.1021/acsnano.7b03186 ↗

27. S. Rasheed, S. Ahmad, B. Amin, F. Khan, T. Nasir, M. Ilyas, I. Ahmad, Strain effect on the electronic and photocatalytic properties of GaN-MSSe (M = Mo, W). J. Solid State Chem. 306, 122798 (2022)10.1016/j.jssc.2021.122798 ↗

28. Density functional theory, -based quantum-computational analysis on the strain-assisted electronic and photocatalytic properties of BX-MSSe (X = P, As and M = Mo, W) heterostructures

29. S. Ahmad, M. Idrees, F. Khan, C.V. Nguyen, I. Ahmad, B. Amin, Strain engineering of Janus ZrSSe and HfSSe monolayers and ZrSSe/HfSSe Van Der Waals heterostructure. Chem. Phys. Lett. 776, 138689 (2021)10.1016/j.cplett.2021.138689 ↗

30. A. Kandemir, H. Sahin, Phys. Rev. B 97, 155410 (2018)10.1103/PhysRevB.97.155410 ↗

31. Y. Guo, S. Zhou, Y. Bai, J. Zhao, Appl. Phys. Lett. 110, 163102 (2017)10.1063/1.4981877 ↗

32. H.D. Bui, H.R. Jappor, N.N. Hieu, Superlattices Microstruct. 125, 1 (2019)10.1016/j.spmi.2018.10.020 ↗

33. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, A.D. Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen, A. Smogunov, P. Umari, R.M. Wentzcovitch, J. Phys. Condens. Matter. 21, 395502 (2009)10.1088/0953-8984/21/39/395502 ↗

34. S. Grimme, J. Comput. Chem. 25, 1463 (2004)10.1002/jcc.20078 ↗

35. G.K.H. Madsen, D.J. Singh, Comput. Phys. Commun. 175, 67 (2006)10.1016/j.cpc.2006.03.007 ↗

36. T. Graf, G.H. Fecher, J. Barth, J. Winterlik, C. Felser, J. Phys. D Appl. Phys. 42, 084003 (2009)10.1088/0022-3727/42/8/084003 ↗

37. M. Demirtas, B. Ozdemir, Y.E. Mogulkoc, İ.M. Ş., E. Durgun, Oxygenation of monolayer gallium monochalcogenides: design of two-dimensional ternary Ga 2 X O structures (X = S, Se, Te). Phys. Rev. B 101(7), 075423 (2020)10.1103/PhysRevB.101.075423 ↗

38. M. Yagmurcukardes, C. Sevik, F.M. Peeters, Phys. Rev. B 100, 045415 (2019)10.1103/PhysRevB.100.045415 ↗

39. H.R. Jappor, M.A. Habeeb, (2022). Optical properties of two-dimensional GaS and GaSe monolayers (Retraction of Vol 101, Pg 251, 2018)10.1016/j.physe.2018.04.019 ↗

40. H.Y. Lv, W.J. Lu, D.F. Shao, H.Y. Lu, Y.P. Sun, J. Mater. Chem. C 4, 4538 (2016)10.1039/C6TC01135G ↗

41. B.P. Bahuguna, L.K. Saini, R.O. Sharma, B. Tiwari, Hybrid functional calculations of electronic and thermoelectric properties of GaS, GaSe, and GaTe monolayers. Phys. Chem. Chem. Phys. 20(45), 28575–28582 (2018)10.1039/C8CP04723E ↗