Effect of Fe Concentration on Fe-Doped Anatase TiO<sub><b>2</b></sub> from GGA + <i>U</i> Calculations

<table>Relationship between band gap (<svg height="18.362499" id="M114" style="vertical-align:-5.76984pt" version="1.1" viewbox="0 0 18.262501 18.362499" width="18.262501" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
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<g transform="matrix(.012,-0,0,-.012,10.8,15.188)"><path d="M546 430q-14 -33 -37.5 -140t-38.5 -209q-29 -195 -156 -289q-29 -21 -70 -37t-78 -16q-62 0 -102.5 37t-40.5 69q0 27 26 48q19 15 25 -3q13 -43 46.5 -69t87.5 -26q55 0 83 21q29 22 50 65t43 140q14 64 29 163h-2q-55 -81 -149 -152q-59 -44 -102 -44q-23 0 -43.5 30
t-20.5 85q0 74 32.5 145.5t84.5 117.5q40 35 100 58.5t117 23.5q21 0 65 -8q30 -6 44 -6zM456 386q-40 16 -81 16q-29 0 -64 -13q-42 -17 -85 -97q-19 -36 -31.5 -86t-12.5 -86q0 -64 30 -64q20 0 52.5 21t60.5 52q74 81 95 123q26 62 36 134z" id="x1D454"></path></g>
</svg>), valence band width (<svg height="15.3875" id="M115" style="vertical-align:-3.38109pt" version="1.1" viewbox="0 0 33.375 15.3875" width="33.375" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
<g transform="matrix(.017,-0,0,-.017,.062,11.112)"><path d="M1004 650l-6 -29q-54 -6 -71 -19.5t-51 -74.5l-271 -539h-33l-98 506h-3l-258 -506h-30l-78 532q-10 67 -21.5 80t-66.5 21l6 29h241l-8 -29l-26 -5q-34 -6 -41 -16t-3 -47l59 -425h4l251 510h31l102 -510h2q150 299 198 423q14 40 8.5 48.5t-47.5 16.5l-28 5l7 29h231z
" id="x1D44A"></path></g>
<g transform="matrix(.012,-0,0,-.012,17.338,15.187)"><path d="M687 650v-28q-52 -6 -71.5 -23t-47.5 -83q-142 -346 -208 -527h-31q-119 325 -207 545q-21 54 -39.5 68.5t-65.5 19.5v28h245v-28q-52 -5 -61.5 -15.5t3.5 -43.5q55 -157 166 -437h2q120 303 158 421q14 43 3.5 55.5t-71.5 19.5v28h225z" id="x56"></path></g><g transform="matrix(.012,-0,0,-.012,25.702,15.187)"><path d="M372 352v-2q176 -27 176 -159q0 -99 -95 -151q-73 -40 -196 -40h-221v28q65 5 78.5 19t13.5 76v404q0 63 -12 77t-72 18v28h257q102 0 150 -34q26 -18 41 -48.5t15 -65.5q0 -111 -135 -150zM213 362h47q80 0 117.5 32t37.5 96q0 56 -33 92t-100 36q-41 0 -56 -10
q-13 -8 -13 -50v-196zM213 328v-203q0 -54 17 -72.5t66 -18.5q67 1 110.5 37t43.5 110q0 147 -192 147h-45z" id="x42"></path></g>
</svg>), and Fe concentration for Fe-doped <svg height="15.675" id="M116" style="vertical-align:-3.276pt" version="1.1" viewbox="0 0 32.512501 15.675" width="32.512501" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
<g transform="matrix(.017,-0,0,-.017,.062,11.537)"><use xlink:href="#x54"></use></g><g transform="matrix(.017,-0,0,-.017,8.868,11.537)"><use xlink:href="#x69"></use></g><g transform="matrix(.017,-0,0,-.017,13.424,11.537)"><use xlink:href="#x4F"></use></g>
<g transform="matrix(.012,-0,0,-.012,26.125,15.613)"><use xlink:href="#x32"></use></g>
</svg>.</table>

International Journal of Photoenergy

fig5

Figure 5

Figure 5: Effect of Fe Concentration on Fe-Doped Anatase TiO<sub><b>2</b></sub> from GGA + <i>U</i> Calculations 

International Journal of Photoenergy

Effect of Fe Concentration on Fe-Doped Anatase TiO2 from GGA + U Calculations

Figure 5

Effect of Fe Concentration on Fe-Doped Anatase TiO₂ from GGA + U Calculations