Hole-Phonon Relaxation and Photocatalytic Properties of Titanium Dioxide and Zinc Oxide: First-Principles Approach

<table>Instantaneous distribution function for anatase (a), rutile (b), and zinc oxide (c) depending on the excess energy of hole <svg height="11.175" id="M128" style="vertical-align:-0.0pt" version="1.1" viewbox="0 0 10.8625 11.175" width="10.8625" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
<g transform="matrix(.017,-0,0,-.017,.062,11.113)"><path d="M609 650l-19 -162l-30 -2q2 69 -14 94q-9 18 -28.5 26t-74.5 8h-88q-30 0 -37 -6.5t-12 -36.5l-41 -212h103q48 0 69 5.5t32 19t26 50.5h29l-40 -198h-30q2 58 -11.5 70.5t-85.5 12.5h-99l-30 -167q-17 -87 3 -101q18 -15 111 -15q59 0 89 7t54 27q8 7 15.5 16t16 21.5
l14 20.5t15 23.5t13.5 21.5l29 -10q-52 -129 -71 -163h-500l6 28q66 4 83 17.5t28 73.5l77 409q11 61 -0.5 75.5t-78.5 18.5l10 28h467z" id="x1D438"></path></g>
</svg>, as calculated for the photon energy <svg height="15.4" id="M129" style="vertical-align:-3.22281pt" version="1.1" viewbox="0 0 27.1 15.4" width="27.1" 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="M609 650l-19 -162l-30 -2q2 69 -14 94q-9 18 -28.5 26t-74.5 8h-88q-30 0 -37 -6.5t-12 -36.5l-41 -212h103q48 0 69 5.5t32 19t26 50.5h29l-40 -198h-30q2 58 -11.5 70.5t-85.5 12.5h-99l-30 -167q-17 -87 3 -101q18 -15 111 -15q59 0 89 7t54 27q8 7 15.5 16t16 21.5
l14 20.5t15 23.5t13.5 21.5l29 -10q-52 -129 -71 -163h-500l6 28q66 4 83 17.5t28 73.5l77 409q11 61 -0.5 75.5t-78.5 18.5l10 28h467z" id="x1D438"></path></g>
<g transform="matrix(.012,-0,0,-.012,10.8,15.187)"><path d="M380 106l15 -22q-42 -52 -87 -74t-76 -22q-89 0 -142 62t-53 151q0 103 66 175q67 73 146 73h1q61 0 105.5 -46.5t44.5 -105.5q0 -16 -4.5 -22.5t-18.5 -9.5q-54 -10 -262 -17q1 -95 46 -143.5t104 -48.5q61 0 115 50zM225 412q-35 0 -64.5 -32.5t-40.5 -90.5q83 0 170 3
q14 0 19 4.5t5 15.5q1 41 -23.5 70.5t-65.5 29.5z" id="x65"></path></g><g transform="matrix(.012,-0,0,-.012,15.857,15.187)"><path d="M474 0h-214v26q32 4 39 12t-5 28l-74 117q-39 -58 -64 -106q-16 -25 -10 -35t44 -16v-26h-186v26q46 6 64 17t48 49t85 120l-87 136q-23 36 -40 47t-58 16v26h199v-26q-31 -4 -36.5 -12.5t9.5 -29.5l59 -93q37 56 58 94q13 23 7 30t-40 11v26h183v-26q-47 -5 -65 -13.5
t-45 -39.5q-24 -29 -78 -110l97 -148q28 -43 46.5 -55.5t63.5 -18.5v-26z" id="x78"></path></g><g transform="matrix(.012,-0,0,-.012,21.39,15.187)"><path d="M390 111l17 -21q-34 -45 -80 -73.5t-89 -28.5q-91 0 -146 62t-55 147q0 118 101 195q74 57 149 57h1q59 0 90 -27q16 -14 16 -30q0 -15 -12 -29t-21 -14q-8 0 -19 11q-44 41 -101 41q-52 0 -87.5 -42.5t-35.5 -117.5q0 -49 15 -87t39 -58t49 -30t48 -10q33 0 60.5 12
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</svg> from 3.4 eV to 4.6 eV.</table>

International Journal of Photoenergy

fig8

Figure 8

Figure 8: Hole-Phonon Relaxation and Photocatalytic Properties of Titanium Dioxide and Zinc Oxide: First-Principles Approach 