Publications

Publications: [More details: Google Scholar] 

1. Z. Wu, H. Malmir, O. Benafan, S. KC, and J. W. Lawson,  "Ab initio investigation of the martensitic phase transitions in ternary high temperature shape memory alloys Pd𝑥⁢Ni0.5−𝑥⁢Ti0.5", Phys. Rev. Materials 8, 063605 (2024).

2.  S. KC, and R. Abolfath. "Towards the Ionizing Radiation Induced Bond Dissociation Mechanism in Oxygen, Water, Guanine and DNA Fragmentation: A Density Functional Theory Simulation." Scientific Reports,  12, 19853 (2022). 

3. S. B. Sharma, I. Qattan, S. KC and S. Abedrabbo "First-Principles Prediction of New 2D p-SiPN: A Wide Bandgap Semiconductor" Nanomaterials  12(22), 4068 (2022). 

4. S. B. Sharma, I.A. Qattan, S. KC,  A.M. Alsaad, "Large Negative Poisson’s Ratio and Anisotropic Mechanics in New Penta-PBN Monolayer",  ACS Omega, (2022).

5. G Benson et al., "Giant Effects of Interlayer Interaction on Valence-Band Splitting in Transition Metal Dichalcogenides",   J. Phys. Chem. C,  (2022.)

6. S B Sharma, Santosh KC, D Paudyal, "Enhanced optoelectronic and elastic responses in fluorinated penta-BCN." Appl. Surf. Sci. 153239 (2022).

7. R. Paudel, KC Santosh, S Adhikari, JC Zhu, S Ahmad, GC Kaphle, D. Paudyal, "Electronic and magnetic properties of iridium-based novel Heusler alloys",  J. Magn. Magn. Mater.  555, 169405 (2022).

8. S R Bhandari, S KC, S Lawaju, RK Thapa, GC Kaphle, MP Ghimire, "Electronic structure and estimation of Curie temperature in Ca2BIrO6 (B = Cr, Fe) double perovskites",  J.  App. Phys. 130 (17), 173902 (2021). 

9. KC, Pitike,  S. KC, M. Eisenbach, C. Bridges, V. Cooper, "Predicting the phase stability of multi-component high entropy compounds", Chem. Mater ,32, 7507 (2020).

10. KC Pitike, et. al., "On the Elastic Anisotropy of the Entropy-Stabilized Oxide (Mg, Co, Ni, Cu, Zn) O",  J.  App. Phys.,  128 (1), 015101  (2020).

11. G. Lee, B. Shan, A Svizhenko, S. KC , S Hong, K. Cho, Transport Gaps in Ideal Zigzag-edge Graphene Nanoribbons with Chemical Edge Disorder, Applied Surface Science, 144714 (2019).

12. S KC, AJE Rowberg, L Weston, CG Van de Walle, "First-principles study of antisite defects in perovskite stannates" J. App. Phys. 126 (19), 195701, (2019).

13. A. Herklotz, et. al, “Optical response of BiFeO3 films subjected to uniaxial strain'',  Phys. Rev. Materials,  3, 094410 (2019).

14. A. Ievlev, S. KC, R. Vasudevan, Y. Kim, X. Lu, M. Alexe, V. R. Cooper, S. Kalinin, O. Ovchinnikova, “Non-conventional Mechanism of Ferroelectric Fatigue via Cation Migration”, Nat. Comm. 10 (2019).

15. A. Herklotz1 et. al, “Designing Morphotropic Phase Composition in BiFeO3”,  Nano. Lett., 19 (2), 1033 (2019).

16. M. McGuire, J. Yan, P. Lampen-Kelley, A. May, V. R. Cooper, L. Lindsay, A. Puretzky, L. Liang, S. KC, E. Cakmak, S. Calder, B. Sales,“High temperature magneto-structural transition in van der Waals-layered a-MoCl3”, Phys. Rev. Materials 1 (6), 064001 (2017). (highlighted as editor’s suggestion)

17. A. Herklotz, S. Rus, S. KC, V. R. Cooper, A. Huon, E. Guo, T. Zac Ward, “Band gap engineering of WO3 films by uniaxial strain”, APL Materials 5 (6), 066106 (2017).

18. S. KC, R. C. Longo, R. M. Wallace, and K. Cho, “Nanometer-scale Electronic Device with Two-Dimensional Transition Metal Dichalcogenides and High Dielectric Oxide Interface,” ACS Omega, 2 (6), 2827 (2017).

19. M. A. McGuire, G. Clark, S. KC, W. M. Chance, G. E. Jellison, Jr., V. R. Cooper, X. Xu and B. C. Sales, “Magnetic behavior and spin-lattice coupling in cleavable, van der Waals layered CrCl3 crystals” Phys. Rev. Materials 1, 014001 (2017). (highlighted as editor’s suggestion)

20. M. A. McGuire, V. O. Garlea, S. KC, V. R. Cooper, J. Yan, H. Cao and B. C. Sales “Antiferromagnetism in the van der Waals layered spin-lozenge semiconductor CrTe3”, Phys. Rev. B 95, 144421 (2017).

21. R. Longo, R. Addou, S. KC, J-Y Noh, C. Smyth, D. Barrera, C. Zhang, J. Hsu, R. M. Wallace, K. Cho, “Intrinsic air stability mechanisms of two-dimensional transition metal dichalcogenide surfaces: basal vs. edge oxidation”, 2D Mater. 4 (2), 025050 (2017) (equal contributing author).

22. X. Li, A. A. Puretzky, X. Sang, S. KC, M. Tian, F.Ceballos, M. Mahjouri-Samani, K. Wang, R. R. Unocic, H.Zhao, G. Duscher, V. R. Cooper, C. M. Rouleau, D. B. Geohegan, K. Xiao, “Suppression of Defects and Deep Levels Using Iso-electronic Tungsten Substitution in Monolayer MoSe2”. Adv. Funct. Mater. 27, 1603850 (2017). (selected for cover page figure)

23. S. KC, R. C. Longo, R. Addou, R. M. Wallace, K. Cho “Electronic properties of MoS2/MoOx interfaces: Implications in Tunnel Field Effect Transistors and Hole Contacts”. Sci. Rep., 6, 33562 (2016).

24. C. Zhang, Santosh KC, Y. Nie, C. Liang, W. G. Vandenberghe, R. C. Longo, Y. Zheng, F. Kong, S. Hong, R. M. Wallace, and K. Cho, “Charge Mediated Reversible Metal-Insulator Transition in Monolayer MoTe2 and WxMo1−xTe2 Alloy.”, ACS Nano, 10 (8) 7370 (2016).

25. J. Ryou, Y-S Kim, Santosh KC, K. Cho. “Monolayer MoS2 Bandgap Modulation by Dielectric Environments and Tunable Bandgap Transistors”. Sci. Rep. 6, 29184 (2016).

26. C. Liang, F. Kong, R. C. Longo, Santosh KC, J-S Kim, S. H. Jeon, S. Choi, K. Cho, “Unraveling the Origin of Instability in Ni-Rich LiNi1–2xCoxMnxO2 (NCM) Cathode Materials” J. Phys. Chem. C, 120 (12) 6383 (2016).

27. J. Huang, A. Lucero, L. Cheng, H. Zhang, Santosh KC, J. Wang, K. Cho, J. Hsu, M. M. Sung, and J. Kim “Organic-Inorganic Hybrid Semiconductor Thin Films Deposited using Molecular-Atomic Layer Deposition (MALD)”, J. Mater. Chem. C,4, 2382 (2016).

28. J. P. Oviedo, Santosh KC, J. Wang, K. Cho, and M. J. Kim, In-situ shear exfoliation of molybdenum disulphide monolayers", ACS Nano. 9,1543 (2015).

29. A. Azcatl, Santosh KC, X. Peng, N. Lu, S. McDonnell, X. Qin, F. De Dios, R. Addou, J. Kim, M. Kim, K. Cho, R.Wallace, "HfO2 on UV-O3 exposed Transition Metal Dichalcogenides: Interfacial Reactions Study," 2D Mater. 2 014004 (2015).

30. F. Kong, R. C. Longo, M.-S. Park, J. Yoon, D.-H. Yeon, J.-H. Park, W. Wang, Santosh KC, S.-G. Doo, and K. Cho, "Ab-initio study of doping effects on LiMnO2and Li2MnO3 cathode materials for Li-ion batteries" J. Mater. Chem. A 16 (2015).

31. Santosh KC, R. C. Longo, R. M. Wallace, and K. Cho, "Surface Oxidation, Energetics and Kinetics on MoS2 Monolayer," J. Appl. Phys. 117, 135301 (2015).

32. M. Amani, D.-H. Lien, D. Kiriya, J. Xiao, A. Azcatl, J. Noh, S. R. Madhvapathy, R. Addou,Santosh KC, M. Dubey, K. Cho, R. M. Wallace, S.-C. Lee, J.-H. He, J. W. Ager III, X. Zhang, E. Yablonovitch, A. Javey, “Near-Unity Photoluminescence Quantum Yield in MoS2”, Science 27, 350 (6264)1065 (2015). (highlighted news about this publication in several outlets)

33. W. Wang, C. Gong, K. Xiong, Santosh KC, R. M Wallace, K. Cho, “Materials Design on the Origin of Gap States in a High-κ/GaAs Interface”, Engineering 1 (3), 372-377 (2015).

34. Santosh KC, C. Zhang, S. Hong, R. M. Wallace, K. Cho, “Phase stability of transition metal dichalcogenide by competing ligand field stabilization and charge density wave”, 2D Mater. 2 (3), 035019 (2015).

35. F. Kong, R. C. Longo, D. H. Yeon, J. Yoon, J.-H. Park, C. Liang, Santosh KC, Y. Zheng, S.- G. Doo, and K. Cho, “Multi-Valent Li-Site Doping of Mn Oxides for Li-Ion Batteries” J. Phys. Chem. C 119 (38), 21904 (2015).

36. Santosh KC, Hong Dong, Roberto C. Longo, Weichao Wang, Ka Xiong, Robert M. Wallace, and Kyeongjae Cho, "Electronic properties of InP (001)/HfO2 (001) interface: Band offsets and oxygen dependence," J. Appl. Phys. 115, 023703 (2014).

37. S. KC, R. C. Longo, K. Xiong, and K. Cho. “Electrode-Electrolyte Interface for Solid State Li-Ion Batteries: Point Defects and Mechanical Strain”, J. Electrochem. Soc. 161 (11), F3104-F3110 (2014).

38. R. C. Longo, K Xiong, S. KC, and K. Cho, "Crystal structure and multicomponent effects in Tetrahedral Silicate Cathode Materials for Rechargeable Li-ion Batteries," Electrochimica Acta, 121, 434 (2014) .

39. A. Azcatl, S. McDonnell, Santosh KC, X. Peng, H. Dong, X. Qin, R. Addou, G. Mordi, N. Lu, J. Kim, M. J. Kim, K. Cho, and R. M. Wallace, "MoS2 functionalization for ultra-thin atomic layer deposited dielectrics", Appl. Phys. Lett. 104, 111601 (2014).

40. R. Longo, Santosh KC, and K. Cho, "Ionic and electronic mobility in multicomponent olivine silicate cathode materials for Li-ion batteries", J. Electrochem. Soc. 161(9), A1461 (2014).

41. Santosh KC, K. Xiong, R. Longo, and K. Cho, "Point defects in garnet-type solid electrolyte (c-Li7La3Zr2O12) for Li-ion batteries", Solid State Ionics, 261, 100 (2014).

42. K. Xiong, R. Longo, S. KC, and K. Cho, "Behavior of Li defects in solid electrolyte lithium thiophosphate Li7P3S11: A first-principles study", Comp. Mater. Sci. 90, 44 (2014).

43. R. Longo, F. Kong, Santosh KC, M. S.Park, J. Yoon, D. Yeon, J. Park, S. Doo, and K. Cho, "Phase stability of Li-Mn-O oxides as cathode materials for Li-ion batteries: insights from ab-initio calculations", Phys. Chem. Chem. Phys., 23 (2014).

44. Santosh KC, Roberto Longo Pazos, Rafik Addou, Robert Wallace, and Kyeongjae Cho, "Impact of intrinsic atomic defects on the electronic structure of MoS2 monolayers", Nanotechnology, 25, 375703(2014).

45. P. Zhao, D. Kiriya, A. Azcatl, C. Zhang, M. Tosun, Y-S. Liu, M. Hettick, J. S. Kang, S. McDonnell, Santosh KC, J. Guo, K. Cho, R.M. Wallace, A Javey, "Air Stable p-Doping of WSe2 by Covalent Functionalization", ACS Nano. 8 (10), 10808 (2014).

46. S. KC, W. Wang, H. Dong, K. Xiong, R. C. Longo, R. M. Wallace and K. Cho, "First principles study on InP (001)-(2 × 4) surface oxidation", J. Appl. Phys. 113, 103705 (2013).

47. Santosh KC, Ka Xiong, Roberto C. Longo, and Kyeongjae Cho, "Study of lithium defects in lithium phosphate and in the interface with metallic Li," MRS Proceedings 1496 (2013).

48. Ka Xiong, Weichao Wang, Dmitry Zhernokletov, Santosh KC, Roberto C Longo, Robert M. Wallace, and Kyeongjae Cho, " Interfacial bonding and electronic structure of HfO2/GaSb interfaces: A first-principles study," Appl. Phys. Lett. 102, 022901 (2013).

49. Santosh KC, Ka Xiong, Roberto C. Longo, and Kyeongjae Cho, "Interface phenomena between Li anode and Lithium phosphate electrolyte for Li-ion battery," Journal of Power Sources, 244, 136 (2013).

50. H. Dong, W. Cabrera, R. V. Galatage, Santosh KC, B. Brennan, X. Qin, S. McDonnell, D. Zhernokletov, C. L. Hinkle, K. Cho, Y. J. Chabal, and R. M. Wallace, "Indium diffusion through high-k dielectrics in high-k/InP stacks,"Appl. Phys. Lett. 103, 061601 (2013).

51. H. Dong, Santosh KC, A. Azcatl, W. Cabrera, X. Qin, B. Brennan, D. Zhernokletov, K. Cho, and R. M. Wallace, "In-situ study of e-beam Al and Hf metal deposition on native oxide InP (100)," J. Appl. Phys. 114, 203505 (2013).

52. Roberto Longo , Ka Xiong, Santosh KC, and Kyeongjae Cho, "Ionic Transport Properties and Structural Stability of High-Capacity Silicate Cathode Materials for Li-Ion Batteries," ECS Trans. 53(20) 13 (2013).

53. H. Dong, Santosh KC, X. Qin, B. Brennan, S. McDonnell, D. Zhernokletov, C. L. Hinkle, J. Kim, K. Cho, and R. M. Wallace, "In situ study of the role of substrate temperature during atomic layer deposition of HfO2 on InP," J. Appl. Phys. 114, 154105(2013).

54. Roberto Longo, Santosh KC, Amandeep K. Sra, Daid E. Arreaga-salas, Kathy Roodenko,Yves J. Chabal, Kyeongjae Cho, and Christopher L. Hinkle, "Safer high-performance electrodes, solid electrolytes, and interface reactions for lithium-ion batteries," Materials Matters, 8(4), 104(2013).