First-principles study of SnS electronic properties using LDA, PBE and HSE06 functionals

References

• V. Steinmann, R. Jaramillo, K. Hartman, R. Chakraborty, R.E. Brandt, J.R. Poindexter, Y.S. Lee, L. Sun, A. Polizzotti, H.H. Park, R.G. Gordon, and T. Buonassisi, 3.88% efficient tin sulfide solar cells using congruent thermal evaporation, Adv. Mater. 26 (2014), pp. 7488–7492.10.1002/adma.201402219
   PubMed Web of Science ®Google Scholar
• J.A. Andrade-Arvizu, M. Courel-Piedrahita, and O. Vigil-Galán, SnS-based thin film solar cells: perspectives over the last 25 years, J. Mater. Sci-Mater. El. 26 (2015), pp. 4541–4556.10.1007/s10854-015-3050-z
   Google Scholar
• K.T. Ramakrishna Reddy, N. Koteswara Reddy, and R.W. Miles, Photovoltaic properties of SnS based solar cells, Sol. Energ. Mat. Sol. C. 90 (2006), pp. 3041–3046.
   Web of Science ®Google Scholar
• A. Schneikart, H.J. Schimper, A. Klein, and W. Jaegermann, Efficiency limitations of thermally evaporated thin-film SnS solar cells, J. Phys. D: Appl. Phys. 46 (2013), pp. 305109–305116.10.1088/0022-3727/46/30/305109
   Web of Science ®Google Scholar
• J.P. Perdew, M. Ernzerhof, and K. Burke, Rationale for mixing exact exchange with density functional approximations, J. Chem. Phys. 105 (1996), pp. 9982–9985.10.1063/1.472933
   Web of Science ®Google Scholar
• M. Shishkin and G. Kresse, Self-consistent GW calculations for semiconductors and insulators, Phys. Rev. B 75 (2007), pp. 1–9.
   Web of Science ®Google Scholar
• R.E. Banai, L.A. Burton, S.G. Choi, F. Hofherr, T. Sorgenfrei, A. Walsh, B. To, A. Cröll, and J.R.S. Brownson, Ellipsometric characterization and density-functional theory analysis of anisotropic optical properties of single-crystal α-SnS, J. Appl. Phys. 116 (2014), pp. 1–7.
   Web of Science ®Google Scholar
• J. Vidal, S. Lany, M. d’Avezac, A. Zunger, A. Zakutayev, J. Francis, and J. Tate, Band-structure, optical properties, and defect physics of the photovoltaic semiconductor SnS, Appl. Phys. Lett. 100 (2012), pp. 32104–32108.10.1063/1.3675880
   Web of Science ®Google Scholar
• B.D. Malone and E. Kaxiras, Quasiparticle band structures and interface physics of SnS and GeS, Phys. Rev. B 87 (2013), pp. 245312–245319.10.1103/PhysRevB.87.245312
   Web of Science ®Google Scholar
• L.A. Burton, Phase Stability and Composition of Tin Sulfide for Thin-Film Solar Cells, University of Bath, Ph.D. diss., 2014.
   Google Scholar
• V. Shaposhnikov, A. Krivosheeva, V. Borisenko, and J. Lazzari, Structure, electronic and optical properties of tin sulfide, Sci. J. 1 (2012), pp. 1–4.
   Google Scholar
• G.A. Tritsaris, B.D. Malone, and E. Kaxiras, Structural stability and electronic properties of low-index surfaces of SnS, J. Appl. Phys. 115 (2014), pp. 173702–173707.10.1063/1.4874775
   Web of Science ®Google Scholar
• L. Makinistian and E.A. Albanesi, On the band gap location and core spectra of orthorhombic IV–VI compounds SnS and SnSe, Phys. Status Solidi B 246 (2009), pp. 183–191.10.1002/pssb.v246:1
   Google Scholar
• J.P. Perdew and A. Zunger, Self-interaction correction to density-functional approximations for many-electron systems, Phys. Rev. B 23 (1981), pp. 5048–5079.10.1103/PhysRevB.23.5048
   Web of Science ®Google Scholar
• J.P. Perdew, K. Burke, and M. Ernzerhof, Generalized Gradient approximation made simple, Phys. Rev. Lett. 77 (1996), pp. 3865–3868.10.1103/PhysRevLett.77.3865
   PubMed Web of Science ®Google Scholar
• H. Koc, S. Simsek, S. Palaz, O. Oltulu, A.M. Mamedov, and E. Ozbay, Mechanical, electronic, and optical properties of the A4B6 layered ferroelectrics: ab initio calculation, Phys. Status Solidi C 12 (2015), pp. 651–658.10.1002/pssc.201400245
   Google Scholar
• G. Kresse and J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B 54 (1996), pp. 11169–11186.10.1103/PhysRevB.54.11169
   PubMed Web of Science ®Google Scholar
• P.E. Blöchl, Projector augmented-wave method, Phys. Rev. B 50 (1994), pp. 17953–17979.10.1103/PhysRevB.50.17953
   PubMed Web of Science ®Google Scholar
• C. Freysoldt, B. Grabowski, T. Hickel, J. Neugebauer, G. Kresse, A. Janotti, and C.G. Van de Walle, First-principles calculations for point defects in solids, Rev. Mod. Phys. 86 (2014), pp. 253–305.10.1103/RevModPhys.86.253
   Web of Science ®Google Scholar
• J. Heyd, Gustavo E. Scuseria, and M. Ernzerhof, Hybrid functionals based on a screened Coulomb potential, J. Chem. Phys. 118 (2003), pp. 8207–8215.10.1063/1.1564060
   Web of Science ®Google Scholar
• R.C. Sharma and Y.A. Chang, The S−Sn (Sulfur-Tin) system, Bull Alloy Phase Diagr 7 (1986), pp. 269–273.10.1007/BF02869004
   Google Scholar
• L.A. Burton and A. Walsh, Phase stability of the earth-abundant tin sulfides SnS, SnS2, and Sn2S3, J. Phys. Chem. C 116 (2012), pp. 24262–24267.10.1021/jp309154s
   Web of Science ®Google Scholar
• R. Chakraborty, V. Steinmann, N.M. Mangan, R.E. Brandt, J.R. Poindexter, R. Jaramillo, J.P. Mailoa, K. Hartman, A. Polizzotti, C. Yang, R.G. Gordon, and T. Buonassisi, Non-monotonic effect of growth temperature on carrier collection in SnS solar cells, Appl. Phys. Lett. 106 (2015), pp. 203901–203906.10.1063/1.4921326
   Web of Science ®Google Scholar
• J.M. Skelton, L.A. Burton, F. Oba, and A. Walsh, Chemical and lattice stability of the tin sulfides, J. Phys. Chem. C 121 (2017), pp. 6446–6454.10.1021/acs.jpcc.6b12581
   PubMed Web of Science ®Google Scholar
• T. Chattopadhyay, J. Pannetier, and H.G. Von Schnering, Neutron diffraction study of the structural phase transition in SnS and SnSe, J. Phys. Chem. Solids 47 (1986), pp. 879–885.10.1016/0022-3697(86)90059-4
   Web of Science ®Google Scholar
• A. van de Walle and G. Ceder, Correcting overbinding in local-density-approximation calculations, Phys. Rev. B 59 (1999), pp. 14992–15001.10.1103/PhysRevB.59.14992
   Web of Science ®Google Scholar
• P. Haas, F. Tran, and P. Blaha, Calculation of the lattice constant of solids with semilocal functionals, Phys. Rev. B 79 (2009), pp. 1065–085114.10.1103/PhysRevB.79.085104
   Web of Science ®Google Scholar
• W. Albers, C. Haas, H.J. Vink, and J.D. Wasscher, Investigations on SnS, J. Appl. Phys. 32 (1961), pp. 2220–2225.10.1063/1.1777047
   Web of Science ®Google Scholar
• M. Sugiyama, T. Shimizu, D. Kawade, K. Ramya, and K.T.R. Reddy, Experimental determination of vacuum-level band alignments of SnS-based solar cells by photoelectron yield spectroscopy, J. Appl. Phys. 115 (2014), pp. 083508–083515.10.1063/1.4866992
   Web of Science ®Google Scholar
• L. Makinistian and E.A. Albanesi, Study of the hydrostatic pressure on orthorhombic IV–VI compounds including many-body effects, Comp. Mater. Sci. 50 (2011), pp. 2872–2879.10.1016/j.commatsci.2011.05.002
   Web of Science ®Google Scholar
• J.P. Perdew, Density functional theory and the band gap problem, Int. J. Quantum Chem. 28 (1985), pp. 497–523.
   Web of Science ®Google Scholar
• T.J. Whittles, L.A. Burton, J.M. Skelton, A. Walsh, T.D. Veal, and V.R. Dhanak, Band Alignments, Valence Bands, and Core Levels in the Tin Sulfides SnS, SnS2, and Sn2S3: Experiment and Theory, Chem. Mater. 28 (2016), pp. 3718–3726.10.1021/acs.chemmater.6b00397
   Web of Science ®Google Scholar