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Rev. B"],"accepted":{"date-parts":[[2024,9,3]]},"abstract":"<jats:p>\n                    The electronic structure of\n                    <a:math xmlns:a=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <a:mrow>\n                        <a:mi mathvariant=\"normal\">S<\/a:mi>\n                        <a:msub>\n                          <a:mi mathvariant=\"normal\">c<\/a:mi>\n                          <a:mrow>\n                            <a:mn>1<\/a:mn>\n                            <a:mo>\u2212<\/a:mo>\n                            <a:mi>x<\/a:mi>\n                          <\/a:mrow>\n                        <\/a:msub>\n                        <a:msub>\n                          <a:mi mathvariant=\"normal\">V<\/a:mi>\n                          <a:mi>x<\/a:mi>\n                        <\/a:msub>\n                        <a:msub>\n                          <a:mi mathvariant=\"normal\">N<\/a:mi>\n                          <a:mi>y<\/a:mi>\n                        <\/a:msub>\n                      <\/a:mrow>\n                    <\/a:math>\n                    epitaxial films with different alloying concentrations of V are investigated with respect to effects on thermoelectric properties. Band structure calculations on\n                    <f:math xmlns:f=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <f:mrow>\n                        <f:mi mathvariant=\"normal\">S<\/f:mi>\n                        <f:msub>\n                          <f:mi mathvariant=\"normal\">c<\/f:mi>\n                          <f:mrow>\n                            <f:mn>0.75<\/f:mn>\n                          <\/f:mrow>\n                        <\/f:msub>\n                        <f:msub>\n                          <f:mi mathvariant=\"normal\">V<\/f:mi>\n                          <f:mrow>\n                            <f:mn>0.25<\/f:mn>\n                          <\/f:mrow>\n                        <\/f:msub>\n                        <f:mi mathvariant=\"normal\">N<\/f:mi>\n                      <\/f:mrow>\n                    <\/f:math>\n                    indicate that V\n                    <k:math xmlns:k=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <k:mrow>\n                        <k:mn>3<\/k:mn>\n                        <k:mi>d<\/k:mi>\n                      <\/k:mrow>\n                    <\/k:math>\n                    states lie in the band gap of the parent ScN compound in the vicinity of the Fermi level. Thus, theoretically, the presence of light (dispersive) bands at the \u0393 point with band multiplicity is expected to lead to lower electrical resistivity, while flat (heavy) bands at\n                    <l:math xmlns:l=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <l:mrow>\n                        <l:mi>X<\/l:mi>\n                      <\/l:mrow>\n                      <l:mo>\u2212<\/l:mo>\n                      <l:mrow>\n                        <l:mi>W<\/l:mi>\n                      <\/l:mrow>\n                      <l:mo>\u2212<\/l:mo>\n                      <l:mrow>\n                        <l:mi>K<\/l:mi>\n                      <\/l:mrow>\n                    <\/l:math>\n                    symmetry points are associated with higher Seebeck coefficients than that of ScN. Hence, to probe the thermoelectric properties experimentally, epitaxial\n                    <m:math xmlns:m=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <m:mrow>\n                        <m:mi mathvariant=\"normal\">S<\/m:mi>\n                        <m:msub>\n                          <m:mi mathvariant=\"normal\">c<\/m:mi>\n                          <m:mrow>\n                            <m:mn>1<\/m:mn>\n                            <m:mo>\u2212<\/m:mo>\n                            <m:mi>x<\/m:mi>\n                          <\/m:mrow>\n                        <\/m:msub>\n                        <m:msub>\n                          <m:mi mathvariant=\"normal\">V<\/m:mi>\n                          <m:mi>x<\/m:mi>\n                        <\/m:msub>\n                        <m:msub>\n                          <m:mi mathvariant=\"normal\">N<\/m:mi>\n                          <m:mi>y<\/m:mi>\n                        <\/m:msub>\n                      <\/m:mrow>\n                    <\/m:math>\n                    thin film samples were deposited on MgO(001) substrates. All the samples showed N substoichiometry and pseudocubic crystal structure. The N-vacancy-induced states were visible in the Sc\n                    <r:math xmlns:r=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <r:mrow>\n                        <r:mn>2<\/r:mn>\n                        <r:mi>p<\/r:mi>\n                      <\/r:mrow>\n                    <\/r:math>\n                    x-ray absorption spectroscopy spectra. The reference ScN and\n                    <s:math xmlns:s=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <s:mrow>\n                        <s:mi mathvariant=\"normal\">S<\/s:mi>\n                        <s:msub>\n                          <s:mi mathvariant=\"normal\">c<\/s:mi>\n                          <s:mrow>\n                            <s:mn>1<\/s:mn>\n                            <s:mo>\u2212<\/s:mo>\n                            <s:mi>x<\/s:mi>\n                          <\/s:mrow>\n                        <\/s:msub>\n                        <s:msub>\n                          <s:mi mathvariant=\"normal\">V<\/s:mi>\n                          <s:mi>x<\/s:mi>\n                        <\/s:msub>\n                        <s:msub>\n                          <s:mi mathvariant=\"normal\">N<\/s:mi>\n                          <s:mi>y<\/s:mi>\n                        <\/s:msub>\n                      <\/s:mrow>\n                    <\/s:math>\n                    samples up to\n                    <x:math xmlns:x=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <x:mrow>\n                        <x:mi>x<\/x:mi>\n                        <x:mo>=<\/x:mo>\n                        <x:mn>0.12<\/x:mn>\n                      <\/x:mrow>\n                    <\/x:math>\n                    were\n                    <y:math xmlns:y=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <y:mi>n<\/y:mi>\n                    <\/y:math>\n                    type, exhibiting carrier concentration of\n                    <z:math xmlns:z=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <z:msup>\n                        <z:mrow>\n                          <z:mn>10<\/z:mn>\n                        <\/z:mrow>\n                        <z:mn>21<\/z:mn>\n                      <\/z:msup>\n                      <z:mo>\u00a0<\/z:mo>\n                      <z:mrow>\n                        <z:mi mathvariant=\"normal\">c<\/z:mi>\n                        <z:msup>\n                          <z:mrow>\n                            <z:mi mathvariant=\"normal\">m<\/z:mi>\n                          <\/z:mrow>\n                          <z:mrow>\n                            <z:mo>\u2212<\/z:mo>\n                            <z:mn>3<\/z:mn>\n                          <\/z:mrow>\n                        <\/z:msup>\n                      <\/z:mrow>\n                    <\/z:math>\n                    , typical for degenerate semiconductors. For the highest V alloying of\n                    <cb:math xmlns:cb=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <cb:mrow>\n                        <cb:mi>x<\/cb:mi>\n                        <cb:mo>=<\/cb:mo>\n                        <cb:mn>0.15<\/cb:mn>\n                      <\/cb:mrow>\n                    <\/cb:math>\n                    , holes became the majority charge carriers, as indicated by the positive Seebeck coefficient. The underlying electronic structure and bonding mechanisms in\n                    <db:math xmlns:db=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <db:mrow>\n                        <db:mi mathvariant=\"normal\">S<\/db:mi>\n                        <db:msub>\n                          <db:mi mathvariant=\"normal\">c<\/db:mi>\n                          <db:mrow>\n                            <db:mn>1<\/db:mn>\n                            <db:mo>\u2212<\/db:mo>\n                            <db:mi>x<\/db:mi>\n                          <\/db:mrow>\n                        <\/db:msub>\n                        <db:msub>\n                          <db:mi mathvariant=\"normal\">V<\/db:mi>\n                          <db:mi>x<\/db:mi>\n                        <\/db:msub>\n                        <db:msub>\n                          <db:mi mathvariant=\"normal\">N<\/db:mi>\n                          <db:mi>y<\/db:mi>\n                        <\/db:msub>\n                      <\/db:mrow>\n                    <\/db:math>\n                    influence the electrical resistivity, Seebeck coefficient, and Hall effect. Thus, this paper contributes to the fundamental understanding to correlate defects and thermoelectric properties to the electronic structure in the Sc-N system with V alloying.\n                  <\/jats:p>\n                  <jats:sec>\n                    <jats:title\/>\n                    <jats:supplementary-material>\n                      <jats:permissions>\n                        <jats:copyright-statement>Published by the American Physical Society<\/jats:copyright-statement>\n                        <jats:copyright-year>2024<\/jats:copyright-year>\n                      <\/jats:permissions>\n                    <\/jats:supplementary-material>\n                  <\/jats:sec>","DOI":"10.1103\/physrevb.110.115139","type":"journal-article","created":{"date-parts":[[2024,9,19]],"date-time":"2024-09-19T10:09:41Z","timestamp":1726740581000},"update-policy":"https:\/\/doi.org\/10.1103\/crossmark-policy","source":"Crossref","is-referenced-by-count":5,"title":["Electronic structure and thermoelectric properties of epitaxial\n                    <mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <mml:mrow>\n                        <mml:mi mathvariant=\"normal\">S<\/mml:mi>\n                        <mml:msub>\n                          <mml:mi mathvariant=\"normal\">c<\/mml:mi>\n                          <mml:mrow>\n                            <mml:mn>1<\/mml:mn>\n                            <mml:mo>\u2212<\/mml:mo>\n                            <mml:mi>x<\/mml:mi>\n                          <\/mml:mrow>\n                        <\/mml:msub>\n                        <mml:msub>\n                          <mml:mi mathvariant=\"normal\">V<\/mml:mi>\n                          <mml:mi>x<\/mml:mi>\n                        <\/mml:msub>\n                        <mml:msub>\n                          <mml:mi mathvariant=\"normal\">N<\/mml:mi>\n                          <mml:mi>y<\/mml:mi>\n                        <\/mml:msub>\n                      <\/mml:mrow>\n                    <\/mml:math>\n                    thin films grown on MgO(001)"],"prefix":"10.1103","volume":"110","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2948-2942","authenticated-orcid":true,"given":"Susmita","family":"Chowdhury","sequence":"first","affiliation":[{"id":[{"id":"https:\/\/ror.org\/05ynxx418","id-type":"ROR","asserted-by":"publisher"}],"name":"Link\u00f6ping University"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Niraj Kumar","family":"Singh","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/05ynxx418","id-type":"ROR","asserted-by":"publisher"}],"name":"Link\u00f6ping University"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6215-2454","authenticated-orcid":true,"given":"Sanath 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